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Changes for tackling the LevelOfTheory errors #970
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…to be Molecule not dict
…ndle qchem calculaion directories not generated through atomate
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #970 +/- ##
=======================================
Coverage 90.01% 90.02%
=======================================
Files 138 138
Lines 13164 13175 +11
=======================================
+ Hits 11850 11861 +11
Misses 1314 1314 ☔ View full report in Codecov by Sentry. |
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This PR is mainly to address https://github.com/materialsproject/emmet/issues/933 . A
validate_lot
flag has been added to theTaskDoc.from_directory
function. It defaults to True and performs a check on the given functional and basis set with the MP compatible functionals and basis sets. But if it is turned to False, users can then supply their own functionals and basis sets