Update interface for gradient for PySCF 2.4#230
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awvwgk merged 1 commit intodftd4:mainfrom Jan 3, 2024
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #230 +/- ##
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- Coverage 42.87% 41.06% -1.82%
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Files 31 33 +2
Lines 2652 2920 +268
Branches 1096 1318 +222
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+ Hits 1137 1199 +62
- Misses 977 1013 +36
- Partials 538 708 +170 ☔ View full report in Codecov by Sentry. |
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See pyscf/pyscf#1986 and dftd3/simple-dftd3#52
ping @sunqm