NWChem

mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-28 06:05:44 -04:00

History

edoapra a7d67f3b3f renamed files		2018-08-07 11:57:28 -07:00
..
amber-tests	Fix sgm files to match frg file charges (they had old amber charges)	2009-12-08 19:30:14 +00:00
Nightly_Jobscripts	HvD: Added a job script for testing on Olympus. This script was provided	2014-03-28 17:41:25 +00:00
tests	renamed files	2018-08-07 11:57:28 -07:00
batch.check	working on the SP	1997-07-02 18:51:25 +00:00
doafewqmtests.mpi	added additional tests for response functionality, and	2016-02-18 18:01:05 +00:00
doalltests.mpi	HvD: The script looks for a file called nwchem* that should	2013-05-15 20:56:40 +00:00
domdtests.mpi	HvD: Set the SVN property to expand the Id: tags.	2011-11-05 06:17:03 +00:00
domknwchemenv	HvD: Activated the SVN Id: expansion.	2013-06-22 03:42:03 +00:00
domknwchemrc	HvD: The test whether the rc file is writable was applied to ~/nwchemrc instead	2014-08-27 21:35:02 +00:00
doNightlyTests.mpi	add SCS-MP2 tests and add cgmin where missing	2016-12-03 07:47:37 +00:00
doqm.bat	Added h2o_vscf test case.	2006-02-03 19:50:22 +00:00
doqmmmtests.mpi	HvD: In the CVS era the $Id: $ tags in the source code files would	2010-10-29 18:04:21 +00:00
doqmtests	selci not working, therefore its use is now deprecated. Removed from NWCHEM_MODULES=qm and from QA/doqmtests.mpi	2017-09-14 20:45:11 +00:00
doqmtests.mpi	update	2017-09-14 22:49:32 +00:00
doqmtests.tcg5	add SCS-MP2 tests and add cgmin where missing	2016-12-03 07:47:37 +00:00
doqmtests_bash	bash barebone version of QA scripts. only serial	2014-09-04 01:12:14 +00:00
dotcetests	add tce_h2o_ccsd_t test, use MPI, exit after simple tests	2015-07-06 00:20:48 +00:00
HOW-TO-RUN-TESTS	doqmtests becomes doqmtests.mpi	2015-09-28 19:15:54 +00:00
nqetests	subroutines to generate WFN/WFX files from Alvaro Vazquez-Mayagoitia https://sites.google.com/site/alvarovazquezmayagoitia/goals/codes/nwchem-notes/generator-of-aim-wavefunction-files-nwchem	2013-08-02 18:06:50 +00:00
nwparse.pl	fix	2017-09-13 21:22:27 +00:00
README	HvD: Expand the Id: tag.	2013-08-01 06:05:43 +00:00
runtest.batch	HvD: In the CVS era the $Id: $ tags in the source code files would	2010-10-29 18:04:21 +00:00
runtest.esp	esp_uhf is in esp_uhf	2003-02-17 20:27:53 +00:00
runtest.md	delete conflict runtest.MD	2009-04-08 21:12:22 +00:00
runtest.qm	Added h2o_vscf test case.	2006-02-03 19:50:22 +00:00
runtest.unix	qmmm additions (from 4.7 branch)	2005-01-06 01:49:25 +00:00
runtests.mpi.unix	debu mpipr failures; added USE_SLEEPLOOP env. variable in runtests.mpi.unix	2017-12-04 15:17:39 -08:00
runtests.mpi.unix.docker	remove container on exit	2017-02-24 02:15:00 +00:00
runtests.mpi.unix_bash	bash barebone version of QA scripts. only serial	2014-09-04 01:12:14 +00:00
runtests.tcg5.unix	scripts for platforms using tcgmsg ipcv5:	2004-05-21 15:38:30 +00:00
runtests.unix	got rid of /msrc reference for default excutable	2006-02-10 21:59:44 +00:00
sleep_loopqa.sh	fix on 10th arg	2017-12-05 11:04:20 -08:00

README

README for QA
=============

$Id$

The QA directory contains tests cases and baselines for a wide variety
of functionality in NWChem. For basic usage see the file HOW-TO-RUN-TESTS
for instructions. 

Besides the manual usage of the QA suite the test cases are now also used by
the nightly testing infrastructure run through Jenkins. Exploiting this 
infrastructure imposes some additional requirements:

1. Ready to go submission scripts have to be provided for all the tested
   platforms. The reason is that the job script will be submitted from a
   Jenkins build step script. To keep that script as simple as possible the
   submission script should be as pre-cooked as possible.

2. The test cases should be highly reproducible. The validation of the results
   is completely automated. Therefore if a test case ran successfully it should
   validate OK and otherwise if should validate Failed. If there are any 
   ambiguities the framework will throw up many false positives.