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Date: Thu, 29 Nov 2018 21:34:35 +0100
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====================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).

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