| 62 |
=========================================================================== |
=========================================================================== |
| 63 |
|
|
| 64 |
====================INSTALLATION INSTRUCTIONS============================== |
====================INSTALLATION INSTRUCTIONS============================== |
| 65 |
The following packages are needed by tsscds: |
Untar and unzip the file tsscds-SOURCE-2018.tar.gz: |
| 66 |
|
|
| 67 |
bc, environment-modules, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity |
tar xvfz tsscds-SOURCE-2018.tar.gz |
| 68 |
|
|
| 69 |
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. |
Before installing tsscds, be aware that the following packages are needed: |
| 70 |
|
|
| 71 |
|
bc, environment-modules, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity |
| 72 |
|
|
| 73 |
Besides, to analyze the results it is very convenient to install gnuplot and molden. |
You can install the missing ones manually, or you can try any of the scripts: |
| 74 |
|
|
| 75 |
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: |
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: |
| 76 |
|
|
| 77 |
g09<inputfile>outputfile |
cd tsscds-SOURCE-2018 |
| 78 |
|
|
| 79 |
Once the above packages are installed, untar and unzip the file tsscds-SOURCE-2018.tar.gz |
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 |
| 80 |
|
These packages might also be useful to analyze the results: |
| 81 |
|
|
| 82 |
tar xvfz tsscds-SOURCE-2018.tar.gz |
gnuplot, molden, sqlitebrowser |
| 83 |
|
|
| 84 |
Go to the tsscds-SOURCE-2018 folder and install the package |
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: |
| 85 |
|
|
| 86 |
cd tsscds-SOURCE-2018 |
cd tsscds-SOURCE-2018 |
| 87 |
|
|
| 88 |
./configure |
./configure |
| 89 |
|
|
| 90 |
This will install tsscds2018 in $HOME/tsscds-2018 by default. |
This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type: |
|
If you want to install it in a different directory, use : |
|
| 91 |
|
|
| 92 |
./configure --prefix=path_to_program |
./configure --prefix=path_to_program |
| 93 |
|
|
| 94 |
Finally, complete the installation: |
Finally, complete the installation: |
| 95 |
|
|
| 96 |
make |
make |
|
|
|
| 97 |
make install |
make install |
| 98 |
|
make clean |
| 99 |
|
|
| 100 |
|
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. |
| 101 |
|
|
| 102 |
For convenience, and once "Environment Modules" has been installed, you can add |
For convenience, and once “Environment Modules” has been installed, you can add to your .bashrc file the following line to use the tsscds module: |
|
to your .bashrc file the following line to use the tsscds module: |
|
| 103 |
|
|
| 104 |
module use path_to_program/modules |
module use path_to_program/modules |
| 105 |
|
|
| 106 |
where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018) |
where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018). |
| 107 |
|
|
| 108 |
|
|
| 109 |
THIS IS JUST FOR DEVELOPERS: |
THIS IS JUST FOR DEVELOPERS: |
Parent Directory
Revision Log
Patch