Standardize TaskDoc input fields

materialsproject / emmet

Be a master builder of databases of material properties. Avoid the Kragle.

https://materialsproject.github.io/emmet/

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Standardize TaskDoc input fields #1040

Closed esoteric-ephemera closed 1 week ago

esoteric-ephemera commented 1 week ago

Two primary changes:

Ensure that TaskDoc.input, TaskDoc.orig_inputs, and TaskDoc.calcs_reversed.*.input all inherit from emmet.core.vasp.calculation.CalculationInput. The top-level input and orig_inputs retain their extra fields
Change prioritization of how task type is determined from inputs (calcs_reversed[0].input first, top-level input second, and lastly orig_inputs)

This should close #1021: the task type can be determined without running with custodian (the orig_inputs field is `None)

codecov-commenter commented 1 week ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 89.79%. Comparing base (72bcbbb) to head (f38fa05). Report is 21 commits behind head on main.

Additional details and impacted files

```diff @@ Coverage Diff @@ ## main #1040 +/- ## ========================================== - Coverage 90.02% 89.79% -0.24% ========================================== Files 142 142 Lines 13390 13391 +1 ========================================== - Hits 12055 12025 -30 - Misses 1335 1366 +31 ```

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tsmathis commented 1 week ago

Nice, works as expected!