Add anharmonic freq. and constrained scan calc. files to expand test … #281
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Could you also add the input files? |
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@ghutchis could you provide the input files as well. |
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Where do we stand with this? |
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It looks like tests need to be written, and we should probably have some basic ones go in with the files right away, rather than wait until later. |
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Yes, I see. But we also need the input files. Pushing over to 1.5. |
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These are the input files - sorry. |
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Pushing back again. |
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Apologies, had lost track of this pull request. Committed the input files provided by Geoff |
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So what is this testing beyond the current unit tests? |
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| %nproc=2 | |||
| #t B3LYP/6-31G* Opt | |||
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Why Opt and not Freq?
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The two output files contain attributes which previously weren't present in any of the cclib data files.
I am unsure of how to write the test cases for these attributes as the cclib documentation doesn't contain much information regarding these two attributes. |
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I think we need to revisit whether we need those test files in the main repo or as regressions. Pushing back to v1.5.3. |
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Not sure what the status is here, so punting to v1.5.4. |
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Gaussian 09 output and checkpoint files to expand the standard cclib test suite to include anharmonic frequency calculations and constrained scan calculations.