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Fixed TaskDoc for vasp_ml MD calculations. #939

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merged 1 commit into from
Feb 16, 2024

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davidwaroquiers
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@davidwaroquiers davidwaroquiers commented Feb 15, 2024

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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  • I have run the tests locally and they passed.
  • I have added tests, or extended existing tests, to cover any new features or bugs fixed in this PR

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codecov-commenter commented Feb 15, 2024

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 ⚠️
Additional details and impacted files
@@            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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@munrojm munrojm added the release:patch Patch updates label Feb 16, 2024
@munrojm munrojm merged commit 424841e into materialsproject:main Feb 16, 2024
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3 participants