materialsproject / emmet

Be a master builder of databases of material properties. Avoid the Kragle.
https://materialsproject.github.io/emmet/
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Generic HF calc type #876

Closed jmmshn closed 9 months ago

jmmshn commented 10 months ago

Added a generic calc type for HF calculations. Currently, the calc type checker just checks the setting against some stander Hybrid functional settings. If none match, the run_type checker will move on and categorize the calculation as a run_type:"PBE".

This creates a "HFCus" category for custom HF calculations. The most obvious usage case is when users set AEXX to match the band gap of a material.

codecov-commenter commented 10 months ago

Codecov Report

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

Comparison is base (ebbe8d5) 91.36% compared to head (b32f210) 78.99%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #876 +/- ## =========================================== - Coverage 91.36% 78.99% -12.37% =========================================== Files 138 75 -63 Lines 12748 4213 -8535 =========================================== - Hits 11647 3328 -8319 + Misses 1101 885 -216 ``` | [Files](https://app.codecov.io/gh/materialsproject/emmet/pull/876?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=materialsproject) | Coverage Δ | | |---|---|---| | [emmet-core/emmet/core/vasp/calc\_types/enums.py](https://app.codecov.io/gh/materialsproject/emmet/pull/876?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=materialsproject#diff-ZW1tZXQtY29yZS9lbW1ldC9jb3JlL3Zhc3AvY2FsY190eXBlcy9lbnVtcy5weQ==) | `100.00% <100.00%> (ø)` | | ... and [77 files with indirect coverage changes](https://app.codecov.io/gh/materialsproject/emmet/pull/876/indirect-changes?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=materialsproject)

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