external
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external
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This folder ('external') is for external programs that RMG depends on but are
not part of the RMG code itself. In most cases you can get them elsewhere.
Nevertheless, they are stored here because
(1) they may be hard to find elsewhere
(2) we know that that these versions work (but ones from elsewhere may not)
ctml_writer.py
comes from Cantera 1.7 (https://sourceforge.net/projects/cantera/)
which we think uses the New BSD License
http://www.opensource.org/licenses/bsd-license.php
pydot.py
comes from Pydot (http://www.dkbza.org/pydot.html)
which uses the MIT license
http://opensource.org/licenses/mit-license.html
the version here is based on 1.0.2 but contains a bug fix patch
cinfony/webel.py
from http://cinfony.googlecode.com/svn/trunk/cinfony/webel.py
jquery.min.js
from http://ajax.googleapis.com/ajax/libs/jquery/1.4.1/jquery.min.js
Used by the HTML output of RMG. Useful to have it locally if you do not have
internet access when you want to look at your results.
symmetry
Brute force symmetry determination program and the associated test set.
(C) 1996, 2003 S. Patchkovskii, Serguei.Patchkovskii@sympatico.ca
Published under GNU General Public License
http://www.cobalt.chem.ucalgary.ca/ps/symmetry/
This is based on Revision 1.16 2003/04/04
cclib
An open source library, written in Python, for parsing and interpreting
the results of computational chemistry packages.
N. M. O'Boyle, A. L. Tenderholt, K. M. Langner,
"cclib: a library for package-independent computational chemistry algorithms",
J. Comp. Chem. 29 (5), pp. 839-845, 2008
cclib is licensed under the LGPL
http://cclib.sourceforge.net
This is based on version 1.0 but with some modifications,
probably made in the RMG-Java project.
We should endeavor to get the modifications merged upstream and use the main cclib.