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(formatted for backing up: all revisions)Date: Thu, 29 Nov 2018 21:34:35 +0100 Mime-Version: 1.0 (Produced by PhpWiki 1.3.14-20090116) Message-Id: <1314-20090116-1543523675+0200-tsscds%3AInstallation%20instructions@forge.cesga.es> Content-Type: multipart/mixed; boundary="=_multipart_boundary_2" --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=101; lastmodified=1543523675; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary ====================1. OBTAINING THE SOURCE CODE============================== You can get a copy of the source code downloading [tsscds-SOURCE-2018rev1.tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file:\\ <code>tar xvfz tsscds-SOURCE-2018rev1.tar.gz</code>\\ Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn ~http://cvs.forge.cesga.es/svn/tsscds/tags/2018 tsscds </code>\\ The password is 'anonsvn'.\\ The local copy is stored in tsscds folder. Before installing the package, go there (<code>cd tsscds</code>) and run:\\ <code>autoreconf --install</code> to prepare and create some missing scripts (e.g. configure) in the package source.\\ The checkout has to be done only once. Then, everytime you run the command:\\ <code>svn update </code>\\ the local copy will be updated to the latest revision.\\ In any of the two cases (download or checkout) you have to install the dependencies (2) and install tsscds (3). ====================2. INSTALLING DEPENDENCIES============================== Before installing tsscds for the first time, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 (or tsscds if you employed checkout) and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ ====================3. INSTALLATION============================== Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (or tsscds if you employed checkout) to configure and install the package:\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=100; lastmodified=1530763089; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary ====================1. OBTAINING THE SOURCE CODE============================== You can get a copy of the source code downloading [tsscds-SOURCE-2018.tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn ~http://cvs.forge.cesga.es/svn/tsscds/tags/2018 tsscds </code>\\ The password is 'anonsvn'.\\ The local copy is stored in tsscds folder. Before installing the package, go there (<code>cd tsscds</code>) and run:\\ <code>autoreconf --install</code> to prepare and create some missing scripts (e.g. configure) in the package source.\\ The checkout has to be done only once. Then, everytime you run the command:\\ <code>svn update </code>\\ the local copy will be updated to the latest revision.\\ In any of the two cases (download or checkout) you have to install the dependencies (2) and install tsscds (3). ====================2. INSTALLING DEPENDENCIES============================== Before installing tsscds for the first time, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 (or tsscds if you employed checkout) and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ ====================3. INSTALLATION============================== Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (or tsscds if you employed checkout) to configure and install the package:\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=99; lastmodified=1530144285; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary ====================1. OBTAINING THE SOURCE CODE============================== You can get a copy of the source code downloading [tsscds-SOURCE-2018.tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn ~http://cvs.forge.cesga.es/svn/tags/2018 tsscds </code>\\ The password is 'anonsvn'.\\ The local copy is stored in tsscds folder. Before installing the package, go there (<code>cd tsscds</code>) and run:\\ <code>autoreconf --install</code> to prepare and create some missing scripts (e.g. configure) in the package source.\\ The checkout has to be done only once. Then, everytime you run the command:\\ <code>svn update </code>\\ the local copy will be updated to the latest revision.\\ In any of the two cases (download or checkout) you have to install the dependencies (2) and install tsscds (3). ====================2. INSTALLING DEPENDENCIES============================== Before installing tsscds for the first time, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 (or tsscds if you employed checkout) and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ ====================3. INSTALLATION============================== Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (or tsscds if you employed checkout) to configure and install the package:\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=98; lastmodified=1525727683; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary ====================1. OBTAINING THE SOURCE CODE============================== You can get a copy of the source code downloading [tsscds-SOURCE-2018.tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn ~http://cvs.forge.cesga.es/svn/tsscds </code>\\ The password is 'anonsvn'.\\ The local copy is stored in tsscds folder. Before installing the package, go there (<code>cd tsscds</code>) and run:\\ <code>autoreconf --install</code> to prepare and create some missing scripts (e.g. configure) in the package source.\\ The checkout has to be done only once. Then, everytime you run the command:\\ <code>svn update </code>\\ the local copy will be updated to the latest revision.\\ In any of the two cases (download or checkout) you have to install the dependencies (2) and install tsscds (3). ====================2. INSTALLING DEPENDENCIES============================== Before installing tsscds for the first time, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 (or tsscds if you employed checkout) and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ ====================3. INSTALLATION============================== Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (or tsscds if you employed checkout) to configure and install the package:\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=97; lastmodified=1525727648; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary ====================1. OBTAINING THE SOURCE CODE============================== You can get a copy of the source code downloading [tsscds-SOURCE-2018.tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn ~http://cvs.forge.cesga.es/svn/tsscds </code>\\ The password is 'anonsvn'.\\ The local copy is stored in tsscds folder. Before installing the package, go there (<code>cd tsscds</code>) and run:\\ <code>autoreconf --install</code> to prepare and create some missing scripts (e.g. configure) in the package source.\\ The checkout has to be done only once. Then, everytime you run the command:\\ <code>svn update </code>\\ the local copy will be updated to the latest revision.\\ In any of the two cases (download or checkout) you have to install the dependencies (2) and install tsscds (3). ====================2. INSTALLING DEPENDENCIES============================== Before installing tsscds for the first time, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 (or tsscds if you employed checkout) and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ ====================3. INSTALLATION============================== Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (or tsscds if you employed checkout) to configure and install the package:\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=96; lastmodified=1525726029; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary ====================1. OBTAINING THE SOURCE CODE============================== You can get a copy of the source code downloading [tsscds-SOURCE-2018.tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn ~http://cvs.forge.cesga.es/svn/tsscds </code>\\ The password is 'anonsvn'.\\ The local copy is stored in tsscds folder. Before installing the package, go there (<code>cd tsscds</code>) and run:\\ <code>autoreconf --install</code> The checkout has to be done only once. Then, everytime you run the command:\\ <code>svn update </code>\\ the local copy will be updated to the latest revision.\\ In any of the two cases (download or checkout) you have to install the dependencies (2) and install tsscds (3). ====================2. INSTALLING DEPENDENCIES============================== Before installing tsscds for the first time, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 (or tsscds if you employed checkout) and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ ====================3. INSTALLATION============================== Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (or tsscds if you employed checkout) to configure and install the package:\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=95; lastmodified=1525726017; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary ====================1. OBTAINING THE SOURCE CODE============================== You can get a copy of the source code downloading [tsscds-SOURCE-2018.tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn ~http://cvs.forge.cesga.es/svn/tsscds </code>\\ The password is 'anonsvn'.\\ The local copy is stored in tsscds folder. Before installing the packages, go there (<code>cd tsscds</code>) and run:\\ <code>autoreconf --install</code> The checkout has to be done only once. Then, everytime you run the command:\\ <code>svn update </code>\\ the local copy will be updated to the latest revision.\\ In any of the two cases (download or checkout) you have to install the dependencies (2) and install tsscds (3). ====================2. INSTALLING DEPENDENCIES============================== Before installing tsscds for the first time, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 (or tsscds if you employed checkout) and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ ====================3. INSTALLATION============================== Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (or tsscds if you employed checkout) to configure and install the package:\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=94; lastmodified=1525725934; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary ====================1. OBTAINING THE SOURCE CODE============================== You can get a copy of the source code downloading [tsscds-SOURCE-2018.tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn ~http://cvs.forge.cesga.es/svn/tsscds </code>\\ The password is 'anonsvn'.\\ The local copy is stored in tsscds folder. You can go there (<code>cd tsscds</code>) and run:\\ <code>autoreconf --install</code> The checkout has to be done only once. Then, everytime you run the command:\\ <code>svn update </code>\\ the local copy will be updated to the latest revision.\\ In any of the two cases (download or checkout) you have to install the dependencies (2) and install tsscds (3). ====================2. INSTALLING DEPENDENCIES============================== Before installing tsscds for the first time, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 (or tsscds if you employed checkout) and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ ====================3. INSTALLATION============================== Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (or tsscds if you employed checkout) to configure and install the package:\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=93; lastmodified=1525725863; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary ====================1. OBTAINING THE SOURCE CODE============================== You can get a copy of the source code downloading [tsscds-SOURCE-2018.tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn ~http://cvs.forge.cesga.es/svn/tsscds </code>\\ The password is 'anonsvn'.\\ The local copy is stored in tsscds folder. You can go there (<code>cd tsscds</code>) and run:\\ <code>autoreconf --install</code> The checkout has to be done only once. Then, everytime you run the command:\\ <code>svn update </code>\\ the local copy will be updated to the latest revision.\\ In any of the two cases (download or checkout) you have to install the dependencies (2) and install tsscds (3). ====================2. INSTALLING DEPENDENCIES============================== Before installing tsscds for the first time, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 (or tsscds if you employed checkout) and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ ====================3. INSTALLATION============================== Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (or tsscds if you employed checkout) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=92; lastmodified=1525725769; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary ====================1. OBTAINING THE SOURCE CODE============================== You can get a copy of the source code downloading [tsscds-SOURCE-2018.tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn ~http://cvs.forge.cesga.es/svn/tsscds </code>\\ The password is 'anonsvn'.\\ The local copy is stored in tsscds folder. You can go there and run:\\ <code>autoreconf --install</code> The checkout has to be done only once. Then, everytime you run the command:\\ <code>svn update </code>\\ the local copy will be updated to the latest revision.\\ In any of the two cases (download or checkout) you have to install the dependencies (2) and install tsscds (3). ====================2. INSTALLING DEPENDENCIES============================== Before installing tsscds for the first time, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ ====================3. INSTALLATION============================== Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=91; lastmodified=1525725586; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary ====================1. OBTAINING THE SOURCE CODE============================== You can get a copy of the source code downloading [tsscds-SOURCE-2018.tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn ~http://cvs.forge.cesga.es/svn/tsscds </code>\\ The password is 'anonsvn'.\\ The local copy is stored in tsscds folder. You can go there and run:\\ <code>autoreconf --install</code> The checkout has to be done only once. Then, everytime you run the command:\\ <code>svn update </code>\\ the local copy will be updated to the latest revision.\\ ====================2. INSTALLING DEPENDENCIES============================== Before installing tsscds for the first time, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ ====================3. INSTALLATION============================== Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=90; lastmodified=1525716653; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary ====================1. OBTAINING THE SOURCE CODE============================== You can get a copy of the source code downloading [tsscds-SOURCE-2018.tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn ~http://cvs.forge.cesga.es/svn/tsscds </code>\\ The password is 'anonsvn'.\\ The checkout has to be done only once. Then, everytime you run the command:\\ <code>svn update </code>\\ the local copy will be updated to the latest revision.\\ ====================2. INSTALLING DEPENDENCIES============================== Before installing tsscds for the first time, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ ====================3. INSTALLATION============================== Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=89; lastmodified=1525716630; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary ====================1. OBTAINING THE SOURCE CODE============================== You can get a copy of the source code downloading [tsscds-SOURCE-2018.tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn ~http://cvs.forge.cesga.es/svn/tsscds </code>\\ The password is 'anonsvn'. The checkout has to be done only once. Then, everytime you run the command:\\ <code>svn update </code>\\ the local copy will be updated to the latest revision.\\ ====================2. INSTALLING DEPENDENCIES============================== Before installing tsscds for the first time, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ ====================3. INSTALLATION============================== Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=88; lastmodified=1525716004; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary ====================1. OBTAINING THE SOURCE CODE============================== You can get a copy of the source code downloading [tsscds-SOURCE-2018.tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn ~http://cvs.forge.cesga.es/svn/tsscds </code>\\ The password is 'anonsvn'. This way, everytime you run the command:\\ <code>svn update </code>\\ the local copy will be updated to the latest revision.\\ ====================2. INSTALLING DEPENDENCIES============================== Before installing tsscds for the first time, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ ====================3. INSTALLATION============================== Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=87; lastmodified=1525715990; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary ====================1. OBTAINING THE SOURCE CODE============================== You can get a copy of the source code downloading [tsscds-SOURCE-2018.tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn ~http://cvs.forge.cesga.es/svn/tsscds </code>\\ The password is 'anonsvn'. This way, everytime you run the command:\\ <code>svn update </code>\\ the local copy will be updated to the latest revision.\\ ====================INSTALLING DEPENDENCIES============================== Before installing tsscds for the first time, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ ====================INSTALLATION============================== Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=86; lastmodified=1525715832; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary ====================OBTAINING THE SOURCE CODE============================== You can get a copy of the source code downloading [tsscds-SOURCE-2018.tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn ~http://cvs.forge.cesga.es/svn/tsscds </code>\\ The password is 'anonsvn'. This way, everytime you run the command:\\ <code>svn update </code>\\ the local copy will be updated to the latest revision.\\ ====================INSTALLING DEPENDENCIES============================== Before installing tsscds for the first time, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ ====================INSTALLATION============================== Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=85; lastmodified=1525715789; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary ====================OBTAINING THE SOURCE CODE============================== You can get a copy of the source code downloading [tsscds-SOURCE-2018.tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn ~http://cvs.forge.cesga.es/svn/tsscds </code>\\ The password is 'anonsvn'. This way, everytime you run the command:\\ <code>svn update </code>\\ the local copy will be updated to the latest revision.\\ ====================INSTALLING DEPENDENCIES============================== Before installing tsscds, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ ====================INSTALLATION============================== Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=84; lastmodified=1525715736; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary ====================OBTAINING THE SOURCE CODE============================== You can get a copy of the source code downloading [tsscds-SOURCE-2018.tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn ~http://cvs.forge.cesga.es/svn/tsscds </code>\\ The password is 'anonsvn'. This way, everytime you run the command:\\ <code>svn update </code>\\ the local copy will be updated to the latest revision.\\ ====================INSTALLING DEPENDENCIES============================== Before installing tsscds, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=83; lastmodified=1525715695; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary ====================OBTAINING THE SOURCE CODE============================== You can get a copy of the source code downloading [tsscds-SOURCE-2018.tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn ~http://cvs.forge.cesga.es/svn/tsscds </code>\\ The password is 'anonsvn'. This way, everytime you run the command:\\ <code>svn update </code>\\ the local copy will be updated to the latest revision.\\ Before installing tsscds, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=82; lastmodified=1525715529; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary You can get a copy of the source code downloading [tsscds-SOURCE-2018.tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn ~http://cvs.forge.cesga.es/svn/tsscds </code>\\ The password is 'anonsvn'. This way, everytime you run the command:\\ <code>svn update </code>\\ the local copy will be updated to the latest revision.\\ Before installing tsscds, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=81; lastmodified=1525715313; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary You can get a copy of the source code downloading [tsscds-SOURCE-2018.tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn http://cvs.forge.cesga.es/svn/tsscds </code>\\ The password is 'anonsvn'. This way, everytime you run the command:\\ <code>svn update </code>\\ the local copy will be updated to the latest revision.\\ Before installing tsscds, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=80; lastmodified=1525715224; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary You can get a copy of the source code downloading [tsscds-SOURCE-2018.tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn </code><nowiki>http://cvs.forge.cesga.es/svn/tsscds </nowiki>\\ <nowiki>http://cvs.forge.cesga.es/svn/tsscds </nowiki>\\ The password is 'anonsvn'. This way, everytime you run the command:\\ <code>svn update </code>\\ the local copy will be updated to the latest revision.\\ Before installing tsscds, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=79; lastmodified=1525715187; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary You can get a copy of the source code downloading [tsscds-SOURCE-2018.tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn </code><nowiki>http://cvs.forge.cesga.es/svn/tsscds </nowiki>\\ The password is 'anonsvn'. This way, everytime you run the command:\\ <code>svn update </code>\\ the local copy will be updated to the latest revision.\\ Before installing tsscds, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=78; lastmodified=1525715171; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary You can get a copy of the source code downloading [tsscds-SOURCE-2018.tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn <nowiki>http://cvs.forge.cesga.es/svn/tsscds </nowiki></code>\\ The password is 'anonsvn'. This way, everytime you run the command:\\ <code>svn update </code>\\ the local copy will be updated to the latest revision.\\ Before installing tsscds, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=77; lastmodified=1525715146; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary You can get a copy of the source code downloading [tsscds-SOURCE-2018.tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn <nowiki>http://cvs.forge.cesga.es/svn/tsscds </nowiki>\\ The password is 'anonsvn'. This way, everytime you run the command:\\ <code>svn update </code>\\ the local copy will be updated to the latest revision.\\ Before installing tsscds, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=76; lastmodified=1525714947; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary You can get a copy of the source code downloading [tsscds-SOURCE-2018.tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn http://cvs.forge.cesga.es/svn/tsscds </code>\\ The password is 'anonsvn'. This way, everytime you run the command:\\ <code>svn update </code>\\ the local copy will be updated to the latest revision.\\ Before installing tsscds, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=75; lastmodified=1525714929; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary You can get a copy of the source code downloading [tsscds-SOURCE-2018.tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn http://cvs.forge.cesga.es/svn/tsscds </code>\\ The password is 'anonsvn'. Everytime you run the command:\\ <code>svn update </code>\\ The local copy will be updated to the latest revision.\\ Before installing tsscds, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=74; lastmodified=1525714854; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary You can get a copy of the source code downloading [tsscds-SOURCE-2018.tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn http://cvs.forge.cesga.es/svn/tsscds </code>\\ The password is 'anonsvn'. The local copy can be update to a new revision by doing:\\ <code>svn update </code>\\ Before installing tsscds, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=73; lastmodified=1525714828; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary You can get a copy of the source code downloading [tsscds-SOURCE-2018.tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\. Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn http://cvs.forge.cesga.es/svn/tsscds </code>\\ The password is 'anonsvn'. The local copy can be update to a new revision by doing:\\ <code>svn update </code>\\ Before installing tsscds, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=72; lastmodified=1525714810; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary You can get a copy of the source code [downloading tsscds-SOURCE-2018.tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\. Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn http://cvs.forge.cesga.es/svn/tsscds </code>\\ The password is 'anonsvn'. The local copy can be update to a new revision by doing:\\ <code>svn update </code>\\ Before installing tsscds, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=71; lastmodified=1525714784; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary You can get a copy of the source code [downloading the tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\. Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn http://cvs.forge.cesga.es/svn/tsscds </code>\\ The password is 'anonsvn'. The local copy can be update to a new revision by doing:\\ <code>svn update </code>\\ Before installing tsscds, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=70; lastmodified=1525714752; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary To get a copy of the source code you can either [download the tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21]. In this case you have to untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\. Alternatively you can create a local copy of the repository: <code>svn checkout --username anonsvn http://cvs.forge.cesga.es/svn/tsscds </code>\\ The password is 'anonsvn'. The local copy can be update to a new revision by doing:\\ <code>svn update </code>\\ Before installing tsscds, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=69; lastmodified=1525714685; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary To get a copy of the source code you can either [download the tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21], or alternately you can create a local copy of the repository: <code>svn checkout --username anonsvn http://cvs.forge.cesga.es/svn/tsscds </code>\\ The password is 'anonsvn'. The local copy can be update to a new revision by doing:\\ <code>svn update </code>\\ Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=68; lastmodified=1525714610; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary To get a copy of the source code you can either [download the tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21], or alternately you can create a local copy of the repository: <code>svn checkout --username anonsvn http://cvs.forge.cesga.es/svn/tsscds </code>\\ The password is 'anonsvn'\\ Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=67; lastmodified=1525714542; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary To get a copy of the source code you can either [download the tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21], or alternately you can create a local copy of the repository: <code>svn checkout --username anonsvn http://cvs.forge.cesga.es/svn/tsscds</code>\\ The password is 'anonsvn'\\ Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=66; lastmodified=1525714494; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary To get a copy of the source code you can either [download the tar.gz | http://forge.cesga.es/frs/?group_id=77&release_id=21], or alternately you can create a local copy of the repository: Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=65; lastmodified=1525714450; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary To get a copy of the source code you can either [download it | http://forge.cesga.es/frs/?group_id=77&release_id=21] Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=64; lastmodified=1525714396; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary To get a copy of the source code you can either download it Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=63; lastmodified=1525714348; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=62; lastmodified=1524880058; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=61; lastmodified=1524852522; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the parallel author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ -**gnuplot**, **molden**, **sqlitebrowser**\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=60; lastmodified=1524852497; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the parallel author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ gnuplot, molden, sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=59; lastmodified=1524852485; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ **bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the parallel author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ gnuplot, molden, sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=58; lastmodified=1524852474; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ **bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the parallel author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ gnuplot, molden, sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=57; lastmodified=1524852443; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the parallel author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ gnuplot, molden, sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=56; lastmodified=1524852399; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ -**bc**, **environment-modules**, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the parallel author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ gnuplot, molden, sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=55; lastmodified=1524852355; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ **bc**, **environment-modules**, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the parallel author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ gnuplot, molden, sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=54; lastmodified=1524852327; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ **bc, environment-modules, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the parallel author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ gnuplot, molden, sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=53; lastmodified=1524851238; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ bc, environment-modules, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the parallel author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile.\\ These packages might also be useful to analyze the results:\\ gnuplot, molden, sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=52; lastmodified=1524848407; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ bc, environment-modules, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity\\ You can install the missing ones manually, or you can use **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the parallel author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ To use any of the above scripts, first go to the tsscds-SOURCE-2018 folder:\\ <code>cd tsscds-SOURCE-2018</code>\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile\\ These packages might also be useful to analyze the results:\\ gnuplot, molden, sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=51; lastmodified=1524848321; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ bc, environment-modules, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity\\ You can install the missing ones manually, or you can try **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the parallel author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ To use any of the above scripts, first go to the tsscds-SOURCE-2018 folder:\\ <code>cd tsscds-SOURCE-2018</code>\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile\\ These packages might also be useful to analyze the results:\\ gnuplot, molden, sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=50; lastmodified=1524848296; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ bc, environment-modules, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity\\ You can install the missing ones manually, or you can try **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the parallel author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ To use any of the scripts, first go to the tsscds-SOURCE-2018 folder:\\ <code>cd tsscds-SOURCE-2018</code>\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile\\ These packages might also be useful to analyze the results:\\ gnuplot, molden, sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=49; lastmodified=1524848173; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ bc, environment-modules, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity\\ You can install the missing ones manually, or you can try **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, for which you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the parallel author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ To use any of the scripts, first go to the tsscds-SOURCE-2018 folder:\\ <code>cd tsscds-SOURCE-2018</code>\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile\\ These packages might also be useful to analyze the results:\\ gnuplot, molden, sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=48; lastmodified=1524848146; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ bc, environment-modules, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity\\ You can install the missing ones manually, or you can try **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel, for which you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the parallel author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ To use any of the scripts, first go to the tsscds-SOURCE-2018 folder:\\ <code>cd tsscds-SOURCE-2018</code>\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile\\ These packages might also be useful to analyze the results:\\ gnuplot, molden, sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=47; lastmodified=1524848083; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ bc, environment-modules, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity\\ You can install the missing ones manually, or you can try **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have two choices to install parallel:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the parallel author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ To use any of the scripts, first go to the tsscds-SOURCE-2018 folder:\\ <code>cd tsscds-SOURCE-2018</code>\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile\\ These packages might also be useful to analyze the results:\\ gnuplot, molden, sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=46; lastmodified=1524848046; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ bc, environment-modules, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity\\ You can install the missing ones manually, or you can try **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have two choices to install parallel:\\ a) install-gnu-parallel-from-source.sh. This script installs parallel latest version from source thanks to Ole Tange (the parallel author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) install-gnu-parallel-from-epel.sh. Enables the EPEL repository and installs parallel from it.\\ To use any of the scripts, first go to the tsscds-SOURCE-2018 folder:\\ <code>cd tsscds-SOURCE-2018</code>\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile\\ These packages might also be useful to analyze the results:\\ gnuplot, molden, sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=45; lastmodified=1524847999; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ bc, environment-modules, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity\\ You can install the missing ones manually, or you can try any of the scripts:\\ install-required-packages-distro.sh (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have two choices to install parallel:\\ a) install-gnu-parallel-from-source.sh. This script installs parallel latest version from source thanks to Ole Tange (the parallel author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) install-gnu-parallel-from-epel.sh. Enables the EPEL repository and installs parallel from it.\\ To use any of the scripts, first go to the tsscds-SOURCE-2018 folder:\\ <code>cd tsscds-SOURCE-2018</code>\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile\\ These packages might also be useful to analyze the results:\\ gnuplot, molden, sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=44; lastmodified=1524847576; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ bc, environment-modules, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity\\ You can install the missing ones manually, or you can try any of the scripts:\\ install-required-packages-distro.sh (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.\\ The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have two choices to install parallel:\\ a) install-gnu-parallel-from-source.sh. This script installs parallel latest version from source thanks to Ole Tange (the parallel author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) install-gnu-parallel-from-epel.sh. Enables the EPEL repository and installs parallel from it.\\ To use any of the scripts, first go to the tsscds-SOURCE-2018 folder:\\ <code>cd tsscds-SOURCE-2018</code>\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile\\ These packages might also be useful to analyze the results:\\ gnuplot, molden, sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=43; lastmodified=1524847510; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ bc, environment-modules, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity\\ You can install the missing ones manually, or you can try any of the scripts:\\ install--packages-distro.sh (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.\\ The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have two choices to install parallel:\\ a) install-gnu-parallel-from-source.sh. This script installs parallel latest version from source thanks to Ole Tange (the parallel author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) install-gnu-parallel-from-epel.sh. Enables the EPEL repository and installs parallel from it.\\ To use any of the scripts, first go to the tsscds-SOURCE-2018 folder:\\ <code>cd tsscds-SOURCE-2018</code>\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile\\ These packages might also be useful to analyze the results:\\ gnuplot, molden, sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=42; lastmodified=1524836634; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ bc, environment-modules, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity\\ You can install the missing ones manually, or you can try any of the scripts:\\ install-required-packages-distro.sh (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you. To use any of the scripts, first go to the tsscds-SOURCE-2018 folder:\\ <code>cd tsscds-SOURCE-2018</code>\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile\\ These packages might also be useful to analyze the results:\\ gnuplot, molden, sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=41; lastmodified=1524836298; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ bc, environment-modules, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity\\ You can install the missing ones manually, or you can try any of the scripts:\\ install-required-packages-distro.sh (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you. To use any of the scripts, first go to the tsscds-SOURCE-2018 folder:\\ <code>cd tsscds-SOURCE-2018</code>\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile\\ These packages might also be useful to analyze the results:\\ gnuplot, molden, sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you intend to install tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=40; lastmodified=1524836166; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ bc, environment-modules, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity\\ You can install the missing ones manually, or you can try any of the scripts:\\ install-required-packages-distro.sh (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you. To use any of the scripts, first go to the tsscds-SOURCE-2018 folder:\\ cd tsscds-SOURCE-2018\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile\\ These packages might also be useful to analyze the results:\\ gnuplot, molden, sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ cd tsscds-SOURCE-2018\\ ./configure\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ ./configure --prefix=path_to_program\\ Finally, complete the installation:\\ make\\ make install\\ make clean\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you intend to install tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=39; lastmodified=1524836120; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz<\code>\\ Before installing tsscds, be aware that the following packages are needed:\\ bc, environment-modules, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity\\ You can install the missing ones manually, or you can try any of the scripts:\\ install-required-packages-distro.sh (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you. To use any of the scripts, first go to the tsscds-SOURCE-2018 folder:\\ cd tsscds-SOURCE-2018\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile\\ These packages might also be useful to analyze the results:\\ gnuplot, molden, sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ cd tsscds-SOURCE-2018\\ ./configure\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ ./configure --prefix=path_to_program\\ Finally, complete the installation:\\ make\\ make install\\ make clean\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you intend to install tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=38; lastmodified=1524836023; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ tar xvfz tsscds-SOURCE-2018.tar.gz\\ Before installing tsscds, be aware that the following packages are needed:\\ bc, environment-modules, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity\\ You can install the missing ones manually, or you can try any of the scripts:\\ install-required-packages-distro.sh (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you. To use any of the scripts, first go to the tsscds-SOURCE-2018 folder:\\ cd tsscds-SOURCE-2018\\ The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: g09<inputfile>outputfile\\ These packages might also be useful to analyze the results:\\ gnuplot, molden, sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ cd tsscds-SOURCE-2018\\ ./configure\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ ./configure --prefix=path_to_program\\ Finally, complete the installation:\\ make\\ make install\\ make clean\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module:\\ module use path_to_program/modules\\ where path_to_program is the path where you intend to install tsscds (e.g., $HOME/tsscds-2018). --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=37; lastmodified=1524769920; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary The following packages are needed by tsscds:\\ bc, environment-modules, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity\\ You can install the missing ones manually, or use any of the scripts:\\ [install-required-packages-ubuntu-16.4lts.sh | http://forge.cesga.es/frs/?group_id=77&release_id=21] (for Ubuntu) or\\ [install-required-packages-centos7.sh and install-gnu-parallel.sh | http://forge.cesga.es/frs/?group_id=77&release_id=21] (for Centos7), which will do the work for you.\\ Besides, to analyze the results it is very convenient to install gnuplot and molden.\\ Finally, the program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example:\\ g09<inputfile>outputfile\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=36; lastmodified=1524769882; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary The following packages are needed by tsscds:\\ bc, environment-modules, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity\\ You can install the missing ones manually, or use the scripts [install-required-packages-ubuntu-16.4lts.sh | http://forge.cesga.es/frs/?group_id=77&release_id=21] (for Ubuntu) or [install-required-packages-centos7.sh and install-gnu-parallel.sh | http://forge.cesga.es/frs/?group_id=77&release_id=21] (for Centos7), which will do the work for you.\\ Besides, to analyze the results it is very convenient to install gnuplot and molden.\\ Finally, the program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example:\\ g09<inputfile>outputfile\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=35; lastmodified=1524769797; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary The following packages are needed by tsscds:\\ bc, environment-modules, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity\\ You can install the missing ones manually, or use the scripts [install-required-packages-distro.sh and install-gnu-parallel.sh | http://forge.cesga.es/frs/?group_id=77&release_id=21] (distro=ubuntu-16.4lts or centos7), which will do the work for you.\\ Besides, to analyze the results it is very convenient to install gnuplot and molden.\\ Finally, the program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example:\\ g09<inputfile>outputfile\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=34; lastmodified=1524769751; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary The following packages are needed by tsscds:\\ bc, environment-modules, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity\\ You can install the missing ones manually, or try the script [install-required-packages-distro.sh | http://forge.cesga.es/frs/?group_id=77&release_id=21] (distro=ubuntu-16.4lts or centos7), which will do the work for you.\\ Besides, to analyze the results it is very convenient to install gnuplot and molden.\\ Finally, the program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example:\\ g09<inputfile>outputfile\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=33; lastmodified=1524767332; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary The following packages are needed by tsscds:\\ bc, environment-modules, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity\\ You can install the missing ones manually, or try the script install-required-packages-distro.sh (distro=ubuntu-16.4lts or centos7), which will do the work for you.\\ Besides, to analyze the results it is very convenient to install gnuplot and molden.\\ Finally, the program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example:\\ g09<inputfile>outputfile\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=32; lastmodified=1524767262; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary The following packages might be missing in your Linux distribution and are needed by tsscds:\\ bc, environment-modules, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity\\ You can install the missing ones manually, or try the script install-required-packages-distro.sh (distro=ubuntu-16.4lts or centos7), which will do the work for you.\\ Besides, to analyze the results it is very convenient to install gnuplot and molden.\\ Finally, the program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example:\\ g09<inputfile>outputfile\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=31; lastmodified=1524767233; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary The following packages might be missing in your Linux distribution and are needed by tsscds:\\ bc, environment-modules, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity\\ You can install the missing ones manually, or try the script install-required-packages-ditros.sh (distro=ubuntu-16.4lts or centos7), which will do the work for you.\\ Besides, to analyze the results it is very convenient to install gnuplot and molden.\\ Finally, the program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example:\\ g09<inputfile>outputfile\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=30; lastmodified=1524767216; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary The following packages might be missing in your Linux distribution and are needed by tsscds:\\ bc, environment-modules, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity\\ You can install the missing ones manually, or try the script install-required-packages-ditros.sh (distro=ubuntu-16.4lts or centos7), which will do the work for you.\\ Besides, to analyze the results it is very convenient to install gnuplot and molden.\\ Finally, the program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example:\\ g09<inputfile>outputfile\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=29; lastmodified=1524767066; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary The following packages might be missing in your Linux distribution and are needed by tsscds:\\ bc, environment-modules, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity\\ Besides, to analyze the results it is very convenient to install gnuplot and molden.\\ Finally, the program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example:\\ g09<inputfile>outputfile\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=28; lastmodified=1524767035; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary The following packages might be missing in your Linux distribution and are needed by tsscds:\\ bc environment-modules gawk gcc gfortran parallel python-numpy python-scipy sqlite3 zenity\\ Besides, to analyze the results it is very convenient to install gnuplot and molden.\\ Finally, the program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example:\\ g09<inputfile>outputfile\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=27; lastmodified=1524766995; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary The following packages might be missing in your Linux distribution and are needed by tsscds: bc environment-modules gawk gcc gfortran parallel python-numpy python-scipy sqlite3 zenity\\ Besides, to analyze the results it is very convenient to install gnuplot and molden.\\ Finally, the program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example:\\ g09<inputfile>outputfile\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=26; lastmodified=1524766942; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary The following packages might be missing in your Linux distribution and are needed by tsscds. The lines below show the mechanism to download and install such packages in Ubuntu:\\ sudo apt update\\ sudo apt install bc environment-modules gawk gcc gfortran parallel python-numpy python-scipy sqlite3 zenity\\ Besides, to analyze the results it is very convenient to install gnuplot and molden.\\ Finally, the program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example:\\ g09<inputfile>outputfile\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=25; lastmodified=1524766895; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary The following packages might be missing in your Linux distribution and are needed by tsscds. The lines below show the mechanism to download and install such packages in Ubuntu:\\ sudo apt-get update\\ sudo apt install bc environment-modules gawk gcc gfortran parallel python-numpy python-scipy sqlite3 zenity\\ Besides, to analyze the results it is very convenient to install gnuplot and molden.\\ Finally, the program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example:\\ g09<inputfile>outputfile\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=24; lastmodified=1521853732; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary The following packages might be missing in your Linux distribution and are needed by tsscds. The lines below show the mechanism to download and install such packages in Ubuntu:\\ sudo apt-get update\\ sudo apt-get install bc\\ sudo apt-get install environment-modules\\ sudo apt-get install gfortran\\ sudo apt-get install parallel\\ sudo apt-get install python-numpy\\ sudo apt-get install python-scipy\\ sudo apt-get install sqlite3\\ sudo apt-get install zenity\\ Besides, to analyze the results it is very convenient to install gnuplot and molden.\\ Finally, the program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example:\\ g09<inputfile>outputfile\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=23; lastmodified=1521850345; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary The following packages might be missing in your Linux distribution and are needed by tsscds. The lines below show the mechanism to download and install such packages in Ubuntu:\\ sudo apt-get update\\ sudo apt-get install bc\\ sudo apt-get install environment-modules\\ sudo apt-get install gfortran\\ sudo apt-get install parallel\\ sudo apt-get install python-numpy\\ sudo apt-get install python scipy\\ sudo apt-get install sqlite3\\ sudo apt-get install zenity\\ Besides, to analyze the results it is very convenient to install gnuplot and molden.\\ Finally, the program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example:\\ g09<inputfile>outputfile\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=22; lastmodified=1521850098; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary The following packages might be missing in your Linux distribution and are needed by tsscds. The lines below show the mechanism to download and install such packages in Ubuntu:\\ sudo apt-get update\\ sudo apt-get install bc\\ sudo apt-get install environment-modules\\ sudo apt-get install gawk\\ sudo apt-get install gfortran\\ sudo apt-get install parallel\\ sudo apt-get install python-numpy\\ sudo apt-get install python scipy\\ sudo apt-get install sqlite3\\ sudo apt-get install zenity\\ Besides, to analyze the results it is very convenient to install gnuplot and molden.\\ Finally, the program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example:\\ g09<inputfile>outputfile\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=21; lastmodified=1521850051; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary The following packages might be missing in your Linux distribution and are needed by tsscds. The lines below show the mechanism to download and install such packages in Ubuntu:\\ sudo apt-get update\\ sudo apt-get install bc\\ sudo apt-get install environment-modules\\ sudo apt-get install gawk\\ sudo apt-get install gfortran\\ sudo apt-get install parallel\\ sudo apt-get install python-numpy\\ sudo apt-get install python scipy\\ sudo apt-get install sqlite3\\ sudo apt-get install zenity\\ Besides, to analyze the results it is very convenient to install:\\ gnuplot\\ molden\\ sqlitebrowser\\ Finally, the program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example:\\ g09<inputfile>outputfile\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=20; lastmodified=1521849997; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary The following packages might be missing in your Linux distribution and are needed by tsscds. The lines below show the mechanism to download and install such packages in Ubuntu:\\ sudo apt-get update\\ sudo apt-get install bc\\ sudo apt-get install environment-modules\\ sudo apt-get install gawk\\ sudo apt-get install gfortran\\ sudo apt-get install parallel\\ sudo apt-get install python-numpy\\ sudo apt-get install python scipy\\ sudo apt-get install sqlite3\\ sudo apt-get install zenity\\ These packages might also be useful to analyze the results:\\ gnuplot\\ molden\\ sqlitebrowser\\ Finally, the program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example:\\ g09<inputfile>outputfile\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=19; lastmodified=1521849809; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Some Linux packages are needed by tsscds. The list is shown below together with the mechanism to download and install them in Ubuntu:\\ sudo apt-get update\\ sudo apt-get install bc\\ sudo apt-get install environment-modules\\ sudo apt-get install gawk\\ sudo apt-get install gfortran\\ sudo apt-get install parallel\\ sudo apt-get install python-numpy\\ sudo apt-get install python scipy\\ sudo apt-get install sqlite3\\ sudo apt-get install zenity\\ These packages might also be useful to analyze the results:\\ gnuplot\\ molden\\ sqlitebrowser\\ Finally, the program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example:\\ g09<inputfile>outputfile\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=18; lastmodified=1521849731; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Some packages are needed in your Linux distro. The list is shown below together with the mechanism to download and install them in Ubuntu:\\ sudo apt-get update\\ sudo apt-get install bc\\ sudo apt-get install environment-modules\\ sudo apt-get install gawk\\ sudo apt-get install gfortran\\ sudo apt-get install parallel\\ sudo apt-get install python-numpy\\ sudo apt-get install python scipy\\ sudo apt-get install sqlite3\\ sudo apt-get install zenity\\ These packages might also be useful to analyze the results:\\ gnuplot\\ molden\\ sqlitebrowser\\ Finally, the program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example:\\ g09<inputfile>outputfile\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=17; lastmodified=1521849709; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Some packages are needed in your Linux distro. The list is shown below together with the mechanism to download and install them in Ubuntu:\\ sudo apt-get update\\ sudo apt-get install bc\\ sudo apt-get install environment-modules\\ sudo apt-get install gawk\\ sudo apt-get install gfortran\\ sudo apt-get install parallel\\ sudo apt-get install python-numpy sudo apt-get install python scipy\\ sudo apt-get install sqlite3\\ sudo apt-get install zenity\\ These packages might also be useful to analyze the results:\\ gnuplot\\ molden\\ sqlitebrowser\\ Finally, the program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example:\\ g09<inputfile>outputfile\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=16; lastmodified=1521848762; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary The following packages are needed in your Linux distro:\\ bc\\ environment-modules\\ gawk\\ gfortran\\ parallel\\ numpy and scipy\\ sqlite3\\ zenity\\ These packages might also be useful to analyze the results:\\ gnuplot\\ molden\\ sqlitebrowser\\ Finally, the program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example:\\ g09<inputfile>outputfile\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=15; lastmodified=1521848508; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary The following packages are needed in your Linux distro:\\ bc\\ environment-modules\\ gawk\\ gfortran\\ parallel\\ numpy and scipy\\ sqlite3\\ Zenity\\ Note: If you do not have G09, you will not be able to use the scripts for the high-level calculations, but you will be able to use the low-level ones. These packages might also be useful to analyze the results:\\ gnuplot\\ molden\\ sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=14; lastmodified=1521848474; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary The following packages are needed in your Linux distro:\\ bc\\ environment-modules\\ gawk\\ gfortran\\ parallel\\ numpy and scipy)\\ sqlite3\\ Zenity\\ Note: If you do not have G09, you will not be able to use the scripts for the high-level calculations, but you will be able to use the low-level ones. These packages might also be useful to analyze the results:\\ gnuplot\\ molden\\ sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=13; lastmodified=1521473414; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Before installing tsscds, be aware that the program makes use of the following packages that need to be installed in your linux distribution:\\ Environment Modules\\ G09\\ gawk\\ GNU parallel\\ Python2 (with Numpy and Scipy libraries)\\ SQLite3\\ Zenity3\\ Note: If you do not have G09, you will not be able to use the scripts for the high-level calculations, but you will be able to use the low-level ones. These packages might also be useful to analyze the results:\\ gnuplot\\ molden\\ sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=12; lastmodified=1521288612; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Before installing tsscds, be aware that the program makes use of the following packages that need to be installed in your linux distribution:\\ Environment Modules\\ G09\\ GNU parallel\\ Python2 (with Numpy and Scipy libraries)\\ SQLite3\\ Zenity3\\ Note: If you do not have G09, you will not be able to use the scripts for the high-level calculations, but you will be able to use the low-level ones. These packages might also be useful to analyze the results:\\ gnuplot\\ molden\\ sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=11; lastmodified=1521288598; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Before installing tsscds, be aware that the program makes use of the following packages that need to be installed in your linux distribution:\\ Environment Modules\\ G09\\ GNU parallel\\ Python2 (with Numpy and Scipy libraries)\\ SQLite3\\ Zenity3\\ Note: If you do not have G09, you will not be able to use the scripts for the high-level calculations, but you will be able to use the low-level ones_ These packages might also be useful to analyze the results:\\ gnuplot\\ molden\\ sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=10; lastmodified=1521239737; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Before installing tsscds, be aware that the program makes use of the following packages that need to be installed in your linux distribution:\\ Environment Modules\\ G09\\ GNU parallel\\ Python2 (with Numpy and Scipy libraries)\\ SQLite3\\ Zenity3\\ Note: If you do not have G09, you will not be able to use the scripts for the high-levelcalculations, but you still will be able to use the low-level ones_ These packages might also be useful to analyze the results:\\ gnuplot\\ molden\\ sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=9; lastmodified=1521239692; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Before installing tsscds, be aware that the program makes use of the following packages that need to be installed in your linux distribution:\\ Environment Modules\\ G09\\ GNU parallel\\ Python2 (with Numpy and Scipy libraries)\\ SQLite3\\ Zenity3\\ Note: If you do not have G09, you will not be able to use the scripts for the high-levelcalculations, but you still will be able to use the low-level ones_ Other packages that might be useful to analyze the results are:\\ gnuplot\\ molden\\ sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=8; lastmodified=1521239673; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Before installing tsscds, be aware that the program makes use of the following packages that need to be installed in your linux distribution: Environment Modules\\ G09\\ GNU parallel\\ Python2 (with Numpy and Scipy libraries)\\ SQLite3\\ Zenity3\\ Note: If you do not have G09, you will not be able to use the scripts for the high-levelcalculations, but you still will be able to use the low-level ones_ Other packages that might be useful to analyze the results are:\\ gnuplot\\ molden\\ sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=7; lastmodified=1521239661; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Before installing tsscds, be aware that the program makes use of the following packages that need to be installed in your linux distribution: Environment Modules\\ G09\\ GNU parallel\\ Python2 (with Numpy and Scipy libraries)\\ SQLite3\\ Zenity3\\ Note: If you do not have G09, you will not be able to use the scripts for the high-levelcalculations, but you still will be able to use the low-level ones_ Other packages that might be useful to analyze the results are:\\ gnuplot\\ molden\\ sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=6; lastmodified=1521239636; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Before installing tsscds, be aware that the program makes use of the following packages that need to be installed in your linux distribution: Environment Modules\\ G09\\ GNU parallel\\ Python2 (with Numpy and Scipy libraries)\\ SQLite3\\ Zenity3\\ Note: If you do not have G09, you will not be able to use the scripts for the high-levelcalculations, but you still will be able to use the low-level ones_ Other packages that might be useful to analyze the results are:\\ gnuplot\\ molden\\ sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=5; lastmodified=1521239616; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Before installing tsscds, be aware that the program makes use of the following packages that need to be installed in your linux distribution: Environment Modules\\ G09\\ GNU parallel\\ Python2 (with Numpy and Scipy libraries)\\ SQLite3\\ Zenity3\\ Note: If you do not have G09, you will not be able to use the scripts for the high-levelcalculations, but you still will be able to use the low-level ones_ Other packages that might be useful to analyze the results are:\\ gnuplot\\ molden\\ sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=4; lastmodified=1521239597; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Before installing tsscds, be aware that the program makes use of the following packages that need to be installed in your linux distribution: Environment Modules\\ G09\\ GNU parallel\\ Python2 (with Numpy and Scipy libraries)\\ SQLite3\\ Zenity3\\ Note: If you do not have G09, you will not be able to use the scripts for the high-levelcalculations, but you still will be able to use the low-level ones_ Other packages that might be useful to analyze the results are:\\ gnuplot\\ molden\\ sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2 Content-Type: application/x-phpwiki; pagename=Installation%20instructions; flags=""; author=Emilio%20Martinez%20Nu%C3%B1ez; owner=Emilio%20Martinez%20Nu%C3%B1ez; version=3; lastmodified=1521239559; created=1521239559; author_id=Emilio%20Martinez%20Nu%C3%B1ez; markup=2; hits=4334; charset=UTF-8 Content-Transfer-Encoding: binary Before installing tsscds, be aware that the program makes use of the following packages that need to be installed in your linux distribution: Environment Modules\\ G09\\ GNU parallel\\ Python2 (with Numpy and Scipy libraries)\\ SQLite3\\ Zenity3\\ Other packages that might be useful to analyze the results are:\\ gnuplot\\ molden\\ sqlitebrowser\\ Note: If you do not have G09, you will not be able to use the scripts for the high-level calculations, but you still will be able to use the low-level ones. Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package: <code>cd tsscds-SOURCE-2018</code> <code>./configure</code> This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) --=_multipart_boundary_2--Preview as developer format | Preview as normal format
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