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	revision 213, Thu Nov 16 09:22:07 2017 UTC	revision 233, Thu Dec 21 06:06:04 2017 UTC
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1	===========================================================================	===========================================================================
2	tsscds. A computer program for finding reaction mechanisms and solving the kinetics.	tsscds. A computer program for finding reaction mechanisms and solving the
3	Copyright (C) 2018  Emilio Martinez-Nunez, Aurelio Rodriguez, Roberto Rodriguez-Fernandez, Saulo Vazquez-Rodriguez, George L. Barnes and James J. P. Stewart	kinetics.
4		Copyright (C) 2018  Emilio Martinez-Nunez, Aurelio Rodriguez, Roberto
5		Rodriguez-Fernandez, Saulo Vazquez-Rodriguez, George L. Barnes and
6		James J. P. Stewart
7
8	This program is free software: you can redistribute it and/or modify	This program is free software: you can redistribute it and/or modify
9	it under the terms of the GNU General Public License as published by	it under the terms of the GNU General Public License as published by
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19	along with this program.  If not, see <http://www.gnu.org/licenses/>.	along with this program.  If not, see <http://www.gnu.org/licenses/>.
20	===========================================================================	===========================================================================
21
22	Before installing tsscds, be aware that the program makes use of the following packages that need to be installed in your linux distribution:	====================DESCRIPTION OF THE FILES/FOLDERS=======================
23		The following files are needed or generated during configuration/installation
24		steps and, therefore, they should not be edited:
25
26	Environment Modules, G09, GNU parallel, Python2 (with Numpy and Scipy libraries), SQLite3 and Zenity3.	aclocal.m4
27		ChangeLog
28		config.log
29		config.status
30		configure
31		configure.ac
32		install-sh
33		Makefile
34		Makefile.am
35		Makefile.in
36		missing
37
38	Once “Environment Modules” is installed, you can add to your .bashrc the following line to use the tsscds module:	AUTHORS. This file contains a list of the authors of the program.
39
40	module use path_to_program/modules	docs. This folder contains tutorial.pdf, which should be printed out to consult
41		instructions about the installation and execution of the program.
42
43		examples. This folder contains several input files for testing purposes. The
44		instructions are given in tutorial.pdf
45
46		license.txt. GNU general public license.
47
48		modules. This is a folder with the 2018 module that the user should load before
49		the execution of the program as detailed in the tutorial.pdf.
50
51		NEWS. A file with the news about the program.
52
53		README. This file.
54
55		scripts. This is a folder that contains all Bash and Python scripts for the specific
56		tasks.
57
58		share. This folder contains different (MOPAC/G09) template input files as well as
59		other common files.
60
61		src. The folder contains the fortran90 source files that need to be compiled.
62		===========================================================================
63
64		====================INSTALLATION INSTRUCTIONS==============================
65		Before installing tsscds, be aware that the program makes use of the following
66		packages that need to be installed in your linux distribution:
67
68		Environment Modules
69		G09*
70		GNU parallel
71		Python2 (with Numpy and Scipy libraries)
72		SQLite3
73		Zenity3
74
75	Where path_to_program is the path where you intend to install tsscds (like $HOME/tsscds-2018).	*If you do not have G09, you will not be able to use the scripts for the high-level
76	You will also need g09 to run the high-level calculations and it should be run as: g09<input>output.	calculations, but you still will be able to use the low-level ones.
77
78	Then, to install the program, follow these steps:	Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and
79		install the package
80
81	1) ./configure	cd tsscds-SOURCE-2018
82
83	This will install tsscds in $HOME/tsscds-2018 by default.	./configure
84
85		This will install tsscds2018 in $HOME/tsscds-2018 by default.
86	If you want to install it in a different directory, use :	If you want to install it in a different directory, use :
87
88	./configure --prefix=path_to_program	./configure --prefix=path_to_program
89
90	2) make	Finally, complete the installation:
91
92		make
93
94		make install
95
96		For convenience, and once "Environment Modules" has been installed, you can add
97		to your .bashrc file the following line to use the tsscds module:
98
99		module use path_to_program/modules
100
101		where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018)
102
103
104		THIS IS JUST FOR DEVELOPERS:
105		-run 'autoreconf -i' after svn check out
106		===========================================================================
107
108
109	3) make install	====================PROGRAM EXECUTION======================================
110		To start using any of the scripts of the program, you have to load tsscds/2018 module:
111
112		module load tsscds/2018
113
114	###-run 'autoreconf -i' after svn check out	Then, please follow the instructions given in the tutorial, which can be found in:
115		tsscds-SOURCE-2018/docs/tutorial.pdf  or
116		path_to_program/doc/tutorial.pdf
117
118		===========================================================================

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