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7 Commits

Author SHA1 Message Date
Ye Luo 474d83f01f Fix converter tests. 2018-09-11 17:41:49 -05:00
Anouar Benali e9f28206e0 Tests for converter and Molecular systems with Quantum Package AND PYSCF 
taring the output of Quantum Package to reduce number of files

remove commented code

Fixed all requests from P. Kent. Added tests for FeCO6 from gamess and pyscf in B3LYP and HDF5

Soft links to duplicate files
 2018-01-11 21:44:59 -06:00
Anouar Benali 90786bded8 Modify tests with the right ECP names 2017-12-05 10:12:03 -06:00
Anouar Benali f0bf82f534 Adding clean tests 2017-12-04 22:36:50 -06:00
Anouar Benali 43801f7f8b Correcting tests for converter 2017-12-04 22:32:11 -06:00
Anouar Benali 9560c2ed2e "Fixing existing tests" 2017-10-10 15:53:48 -05:00
Mark Dewing 492afa113c Fix hang in converting charged systems. 
The set of lone charges (loneQ) is collected atom-by-atom.
In a positively charged system, not all of them will actually be present.
Change the while loop to terminate if all the electrons have been assigned.

Add a test case and a 30 second timeout to the converter tests.

(Failing example came from Paul Yang)


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6810 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-03-04 19:02:02 +00:00