Enforce charges generated by input conformer #587
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IAlibay
commented
Oct 26, 2023
| @@ -561,17 +561,13 @@ def run(self, *, dry=False, verbose=True, | |||
| for smc, mol in chain(off_small_mols['stateA'], | |||
| off_small_mols['stateB'], | |||
| off_small_mols['both']): | |||
| # robustly calculate partial charges; | |||
| if mol.partial_charges is not None and np.any(mol.partial_charges): | |||
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surprised that didn't cause issues
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #587 +/- ##
==========================================
- Coverage 92.08% 92.07% -0.01%
==========================================
Files 123 123
Lines 8196 8189 -7
==========================================
- Hits 7547 7540 -7
Misses 649 649
☔ View full report in Codecov by Sentry. |
richardjgowers
approved these changes
Oct 26, 2023
Yes - unless folks are passing user generated charges. |
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I guess that should do it?
Waiting on tests to see if that fixes things.
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