Q-Chem: test for StopIteration during incomplete SCF#21
Merged
langner merged 8 commits intocclib:masterfrom Apr 21, 2016
Merged
Q-Chem: test for StopIteration during incomplete SCF#21langner merged 8 commits intocclib:masterfrom
langner merged 8 commits intocclib:masterfrom
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ADF tests are currently broken due to the parser.
regression.py
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| """An unconverged geometry optimization to test for empty optdone (see #103 for details).""" | ||
| assert hasattr(logfile.data, 'optdone') and not logfile.data.optdone | ||
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| # def testADF_ADF2013_01_stopiter_dvb_sp_adfout(logfile): |
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I suppose we can uncomment all these test?
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They don't run because something is very fishy with the ADF parser regarding the number of MOs or basis functions. Can I uncomment them but wrap them with skip decorators until the issue is resolved, or should I try and fix the parser first?
I agree that I'd rather not insert commented-out code at all.
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Yeah, have them run and skip the problematic things. Just add comments to explain what's going on.
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ADF: uncomment meaningless stopiter tests adn turn them into negative tests
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Ok, this should be good to go; even if I make the changes we're discussing in cclib/cclib#250, these tests should still be good. |
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Yup, I confirmed things are working for this. |
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Regression for cclib/cclib#206.