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44 commits

Author SHA1 Message Date
Christian Clauss
0139fb031d Make bandit a mandatory test and fix some typos 2021-10-30 02:42:13 +02:00
Christian Clauss
4a7fa658bb Make bandit a mandatory test and fix some typos 2021-10-30 02:11:52 +02:00
edoapra
02e7606d89
fixes: restricted angle span and switch to task dft [ci skip] 2020-11-10 10:37:48 -08:00
edoapra
c9099c8623
removed merge debris [ci skip] 2020-07-01 11:12:46 -07:00
Mark Driver
6e40ff7931 Merge branch 'master' of https://github.com/nwchemgit/nwchem 
Conflict in contrib/python/nwgeom.py has been resolved by accepting
change in bec27a0cd3, which provides
resolution of the correct information.'
 2020-06-17 18:13:54 +01:00
Mark Driver
bec27a0cd3 update to nwgeom.py to fix NoneType error. 
None is returned by rtdb_get(name) if name is not in the rtdb variables. This leads to failure of the previous behaviour which expects NWChemError to be raised.
 2020-06-17 18:09:12 +01:00
edoapra
26f1081cab
python3 updates. Gnuplot calls disabled since Gnuplot.py is not python3 compatible 2020-04-14 15:51:11 -07:00
edoapra
91fb3e34fb
workaround since NWChemError is not working after python3 updates 2020-04-14 15:49:56 -07:00
edoapra
cc7160b90c
python3 updates 2020-04-14 15:49:05 -07:00
Mark Driver
1c72592ee9 Merge branch 'master' of https://github.com/nwchemgit/nwchem 2020-04-14 17:52:23 +01:00
Mark Driver
660b4699de update python3 compatibility of contrib scripts. 
This update simply updates compliance of print statements, remove mixed space/tab indentation, exception construction calls and moves imports to start of script.
 2020-04-14 17:02:17 +01:00
Edoardo Aprà
cec235af8c
Merge pull request #191 from mdd31/master 
python3 updates
 2020-04-08 13:33:29 -07:00
edoapra
3da85da425
Make more examples Python 3 compatible [ci skip] 2020-03-13 15:39:08 -07:00
Mark Driver
1e724c2852 remove star import in function. 2020-03-12 20:33:54 +00:00
Mark Driver
38a2d1a625 update formatting to make it python3 compatible. 2020-03-12 16:13:32 +00:00
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