NWChem/QA

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.