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materialsproject / emmet

Be a master builder of databases of material properties. Avoid the Kragle.
https://materialsproject.github.io/emmet/
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Fix `pymatgen` breaking change: `PotcarSingle.get_potcar_hash` renamed to `md5_header_hash` #839

Closed janosh closed 11 months ago

janosh commented 11 months ago

This PR addresses the breaking changes to PotcarSingle introduced in https://github.com/materialsproject/pymatgen/pull/3351. This should only be merged once a new pymatgen release is out at which point we need to down-pin the version to the latest release.

This should be merged before a new emmet release is made to unblock https://github.com/materialsproject/atomate2/pull/548.

codecov-commenter commented 11 months ago

Codecov Report

All modified lines are covered by tests :white_check_mark:

Comparison is base (5894bec) 91.34% compared to head (7b932f0) 78.98%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #839 +/- ## =========================================== - Coverage 91.34% 78.98% -12.36% =========================================== Files 138 75 -63 Lines 12744 4207 -8537 =========================================== - Hits 11641 3323 -8318 + Misses 1103 884 -219 ``` [see 77 files with indirect coverage changes](https://app.codecov.io/gh/materialsproject/emmet/pull/839/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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janosh commented 11 months ago

@munrojm This is ready to go with pymatgen v2023.10.4.

Andrew-S-Rosen commented 11 months ago

@janosh: Thanks for doing this! Just a head's up that it looks like some tests are still failing. Looking forward to getting this merged since it will remove the downward pmg pin 😄

janosh commented 11 months ago

@Andrew-S-Rosen @munrojm The test failure here is due to emmet CI still installing pymatgen==2023.9.10. I think you need to run the upgrade-dependencies workflow.

janosh commented 11 months ago

@munrojm The pmg version pin is blocking https://github.com/materialsproject/atomate2/pull/532. Would be great to get a new release once this is merged.

munrojm commented 11 months ago

@janosh no worries. Once the tests pass I will merge and release right away.

janosh commented 11 months ago

@munrojm The tests are passing locally and are failing here only because CI is installing an outdated pymatgen. I updated setup.py to downpin to latest pmg in 7b932f0.

munrojm commented 11 months ago

@janosh got it, sounds good. Merging now and will update the req files on main and release.