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Revision 213 - (download) (annotate)
Thu Nov 16 09:22:07 2017 UTC (6 years, 6 months ago) by tsscds
Original Path: README
File size: 1899 byte(s)
readme
===========================================================================
tsscds. A computer program for finding reaction mechanisms and solving the kinetics.
Copyright (C) 2018  Emilio Martinez-Nunez, Aurelio Rodriguez, Roberto Rodriguez-Fernandez, Saulo Vazquez-Rodriguez, George L. Barnes and James J. P. Stewart 

This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
any later version.

This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
GNU General Public License for more details.

You should have received a copy of the GNU General Public License
along with this program.  If not, see <http://www.gnu.org/licenses/>.
===========================================================================

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 and Zenity3.

Once “Environment Modules” is installed, you can add to your .bashrc 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 (like $HOME/tsscds-2018). 
You will also need g09 to run the high-level calculations and it should be run as: g09<input>output.

Then, to install the program, follow these steps:

1) ./configure

   This will install tsscds in $HOME/tsscds-2018 by default. 
   If you want to install it in a different directory, use :

   ./configure --prefix=path_to_program

2) make

3) make install


###-run 'autoreconf -i' after svn check out


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