materialsproject / emmet

Be a master builder of databases of material properties. Avoid the Kragle.
https://materialsproject.github.io/emmet/
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Fixed TaskDoc for vasp_ml MD calculations. #939

Closed davidwaroquiers closed 5 months ago

davidwaroquiers commented 5 months ago

This PR solves a problem for calculations with Vasp ML. Indeed, the number of ionic_steps from the vasprun is not taking into account the steps performed with the ML model.

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codecov-commenter commented 5 months ago

Codecov Report

Attention: 1 lines in your changes are missing coverage. Please review.

Comparison is base (d0276a1) 90.15% compared to head (e23613f) 88.90%. Report is 2 commits behind head on main.

Files Patch % Lines
emmet-core/emmet/core/vasp/calculation.py 0.00% 1 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #939 +/- ## ========================================== - Coverage 90.15% 88.90% -1.26% ========================================== Files 138 109 -29 Lines 13159 10086 -3073 ========================================== - Hits 11864 8967 -2897 + Misses 1295 1119 -176 ```

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