Eric Hermes
87c3f19104
Make more examples Python 3 compatible
2018-10-08 12:34:53 -07:00
Edoardo Apra
ce40f3a996
example of bsse input
2015-10-13 20:47:23 +00:00
Edoardo Apra
785e39f1f4
not needed
2013-11-13 21:18:08 +00:00
Edoardo Apra
a7dcee4ee3
gnuplot compatible with latest pythons
2013-11-13 21:15:23 +00:00
Edoardo Apra
6bd5d5e9f1
new version compatible with python 2.6
...
numeric replaced by numpy
updated syntax of gnuplot calls
Warning: better implementation available at http://gnuplot-py.sourceforge.net/
tested on RHEL5 (using /usr/bin/python2.6), Ubuntu11, RHEL6, Fedora 13
See also
http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id350/contrib/python/Gnuplot.py_incomp....html
2012-02-10 19:26:24 +00:00
Edoardo Apra
9057d16134
atom 4 refernced when only three atoms are there
2012-02-09 21:51:47 +00:00
Edoardo Apra
6abe7e2813
gnuplot option
...
"set data style" is now " set style data"
2012-02-09 21:50:06 +00:00
Huub Van Dam
07c9426016
HvD: Syncs with r21738 of nwchem-6.1.
2012-02-01 22:22:33 +00:00
Edoardo Apra
5aca3a91bc
dplot script from Robert Harrison
2011-01-18 12:47:28 +00:00
Huub Van Dam
97f303e6f8
HvD: In the CVS era the $Id: $ tags in the source code files would
...
automatically be expanded to include useful information about the
checkin (including the file's revision number). With the switch over
to SVN this was lost because SVN only does this expansion if you
explicitly ask for it (for every single file).
I have added a script to the contrib directory that sets the appropriate
property to get SVN to do this expansion. This script will make it easy
to do this every time new source files are added. It is called
svn_expand_Id, the script contains some comments that explain the issue
and how it addresses this.
This checkin sets this property for a subset of the relevant files
(trying to commit all files at once failed with svn crashing).
In future the script will only affect those files for which the property
was not set before.
2010-10-29 18:04:21 +00:00
Niri Govind
e4f9425383
checked in Rick Muller's TDDFT spectrum utility
2009-09-22 16:47:26 +00:00
Theresa Windus
93dfd06569
Check in new script with correct spacing
2004-06-22 16:43:42 +00:00
Edoardo Apra
ed9ab57f61
added pes_scan.py from Lev Gelb
2003-04-17 04:45:09 +00:00
Bert de Jong
f012525b95
Small correction, original code was including counter atom fitting basis multiple times.
2001-11-30 16:50:21 +00:00
Bert de Jong
95cf4023dd
Python program that can be used to generate Coulomb fitting basis sets for atoms, and for XF and XH molecules.
2001-11-29 22:49:23 +00:00
Robert Harrison
819d581ec4
don't corrupt input units
2001-05-11 17:46:06 +00:00
Edoardo Apra
e723c1321b
added PYTHONPATH information README
2000-12-01 20:51:04 +00:00
Robert Harrison
1c2cbdfc7a
change import of util to mathutil
2000-10-13 18:36:03 +00:00
Robert Harrison
eaa586ca90
Move util.py to mathutil.py to avoid module name conflict
2000-10-13 18:09:21 +00:00
Robert Harrison
36f41aa665
initial COM wrapper for MSOffice from Python
2000-08-25 00:47:49 +00:00
Robert Harrison
cfbfefe1b7
for convenience of others
2000-08-10 22:43:07 +00:00
Robert Harrison
c48afe1b1d
Examples of how to use the new routines in util to
...
optimize basis set exponents.
2000-08-10 22:33:19 +00:00
Theresa Windus
7e40858b9b
Change in the title format.
2000-01-19 17:18:41 +00:00
Robert Harrison
e38dba4615
better help and empty string management
1999-10-27 18:31:06 +00:00
Robert Harrison
cf06100148
Cleanup, final functions and help
1999-10-26 23:34:50 +00:00
Robert Harrison
484cc9aedd
bug fixes
1999-10-26 21:41:07 +00:00
Robert Harrison
722f507a03
new python code for xrtdb
1999-10-26 19:52:01 +00:00
Robert Harrison
abd3b92caf
new examples
1999-07-14 21:26:37 +00:00
Robert Harrison
45e666e791
beginning of a collection of python scripts
1999-07-14 20:23:30 +00:00
