Serenity: Polarizability#1698
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## master #1698 +/- ##
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+ Coverage 82.02% 82.38% +0.36%
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Files 75 75
Lines 15914 16268 +354
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+ Hits 13053 13402 +349
- Misses 2861 2866 +5 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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berquist
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Can you use the same system and settings as https://github.com/cclib/cclib/blob/f8a17414debec02a7e823275fbb7c22a044d6db2/data/QChem/basicQChem5.4/Trp_polar.in ?
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This is looking better after I did the rebase, but I still see unrelated files in the branch (new version of SP?). I also see that the polarizability result, even the isotropic one, is different from the other programs, which I can dig into a bit more. |
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The polarizability result is probably different because I had to resort to a basis set that supports density fitting in Serenity. I could not avoid this for the analytical static polarizability. Regarding the test files, I redid some directories in the test directory during the development process... But it should be in working order. |
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