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materialsproject / emmet

Be a master builder of databases of material properties. Avoid the Kragle.
https://materialsproject.github.io/emmet/
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Changes for tackling the LevelOfTheory errors #970

Closed rdguha1995 closed 3 months ago

rdguha1995 commented 3 months ago

This PR is mainly to address https://github.com/materialsproject/emmet/issues/933 . A validate_lot flag has been added to the TaskDoc.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

codecov-commenter commented 3 months ago

Codecov Report

Attention: Patch coverage is 91.30435% with 2 lines in your changes are missing coverage. Please review.

Project coverage is 90.02%. Comparing base (d334889) to head (83ea3fb).

Files Patch % Lines
emmet-core/emmet/core/qchem/calculation.py 89.47% 2 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #970 +/- ## ======================================= Coverage 90.01% 90.02% ======================================= Files 138 138 Lines 13164 13175 +11 ======================================= + Hits 11850 11861 +11 Misses 1314 1314 ```

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