Regression & unittest fixes #129
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Since not merged yet, I will also add some unittest fixes... |
…beta orbitals (closes cclib#130)
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I also put the fix for #130 here. |
…cs (regression Gaussian03/ortho_prod_freq.log)
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| # | ||
| # If it's unrestricted we have: | ||
| # If it's an unrestricted calculation, however, we not get the beta orbitals: |
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Want to fix the typo in your comment? I assume not should be now...
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Fixed the typo. Having the regression covered is good enough (well, it is for me :D). |
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Basically, I wanted to get rid of all errors... and now I changed the config for Travis so that it will also fail on errors in the regression tests. Eventually, perhaps we want to fail Travis also for failures in the suite, but perhaps when we get those in order will be the right moment. |
ATenderholt
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Regression & unittest fixes
langner
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This should fix #116 (regression Gaussian09/BH3_fragment_guess.pop_minimal.log).
I initially wanted also to fix regression Gaussian03/ortho_prod_freq.log but that requires a bit more investigation. That's an ONIOM job, and we need to figure out how to handle those for v1.3 reasonably (currently they break the parse), until we consider parsing fragments (I suppose this qualifies as a specific case).