added store_onsite_density_matrices option issue atomate2 #671

[JonathanSchmidt1]

I added a store_onsite_density_matrices option to from_vasp_outputs and from_vasp_files. As a result onsite_density_matrices from the OUTCAR will only be stored in the future if users specifically ask for it. This was added to solve https://github.com/materialsproject/atomate2/issues/671

I have run the pytest test_calculation.py locally and it passed. I also checked that switching the option on and off in the from_vasp_outputs call in the tests adds/removes the onsite_density_matrices from the outcar. I am bit surprised that the test passed as I would have expected it to fail when the density matrices are missing but maybe that is because the density matrices of the test cases seem to be empty anyway.

[utf]

Hi @munrojm, is it possible to take a look at this PR? From our side it is needed to prevent extremely large objects being stored. This field is also automatically excluded by the MP drones.

[munrojm]

Looks fine to me. Once the linting is fixed, I will merge and patch release.

[codecov-commenter]

Codecov Report

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

Comparison is base (8bfc343) 90.54% compared to head (7c10b87) 90.22%. Report is 30 commits behind head on main.

Additional details and impacted files

```diff @@ Coverage Diff @@ ## main #925 +/- ## ========================================== - Coverage 90.54% 90.22% -0.33% ========================================== Files 139 138 -1 Lines 13203 13161 -42 ========================================== - Hits 11955 11874 -81 - Misses 1248 1287 +39 ```

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