Fix periodic PySCF calculations #74
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awvwgk
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Jul 27, 2024
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #74 +/- ##
==========================================
+ Coverage 48.63% 50.36% +1.73%
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Files 34 24 -10
Lines 3707 2440 -1267
Branches 1518 987 -531
==========================================
- Hits 1803 1229 -574
+ Misses 1207 870 -337
+ Partials 697 341 -356 ☔ View full report in Codecov by Sentry. |
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awvwgk
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Aug 7, 2024
* fix periodic pyscf calculations; ported fix from dftd3/simple-dftd3#74 * add test for pbc --------- Co-authored-by: Alex Izvorski <[email protected]>
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Fix for #73
Checks if the
mol.lattice_vectors()method exists, rather than checking if the mol is an instance ofpyscf.pbc.gto.Cellspecifically