PySCF: Add support for recording dispersion energy#38
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awvwgk merged 3 commits intodftd3:mainfrom Feb 22, 2023
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@@ Coverage Diff @@
## main #38 +/- ##
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Coverage 50.35% 50.35%
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Files 34 34
Lines 3753 3753
Branches 1595 1595
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Hits 1890 1890
Misses 1192 1192
Partials 671 671 📣 We’re building smart automated test selection to slash your CI/CD build times. Learn more |
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See https://github.com/pyscf/pyscf/blob/8b3fef8cf18f10d430261d4a8bea21fadf19bb1f/pyscf/scf/hf.py#L1054-L1076.
Closes #37