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migrate to pymatgen-core#403

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rkingsbury merged 8 commits into
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pmg-core
May 19, 2026
Merged

migrate to pymatgen-core#403
rkingsbury merged 8 commits into
mainfrom
pmg-core

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@rkingsbury rkingsbury commented May 19, 2026

Summary

This PR replaces pymatgen with pymtagen-core to reduce dependencies and possibly achieve some performance gains, due to recent changes in pymatgen-core.

EDIT: surprisingly, switching to pymatgen-core does not appear to have changed the required dependencies at all. Nevertheless, it should be a smaller, more focused package so the change is still beneficial.

@rkingsbury rkingsbury added the dependencies Pull requests that update a dependency file label May 19, 2026
@rkingsbury rkingsbury marked this pull request as ready for review May 19, 2026 13:23
@rkingsbury rkingsbury self-assigned this May 19, 2026
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codecov Bot commented May 19, 2026

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 86.21%. Comparing base (ec95fb4) to head (b0ee129).
⚠️ Report is 2 commits behind head on main.

Additional details and impacted files
@@           Coverage Diff           @@
##             main     #403   +/-   ##
=======================================
  Coverage   86.21%   86.21%           
=======================================
  Files          14       14           
  Lines        1842     1842           
  Branches      318      318           
=======================================
  Hits         1588     1588           
  Misses        209      209           
  Partials       45       45           

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@rkingsbury rkingsbury merged commit 06dac2b into main May 19, 2026
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