Pymatgen

Latest version: v2024.6.10

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2022.4.19

Not secure
* Fix for discharged and charged entries in conversion battery. (peikai)`pylint` in `.pre-commit-config.yaml`.
* Allow skipping of structure reduction in StructureMatcher.group_structures (lan496)
* Return NotImplemented for composition comparison methods. (janosh)
* BSPlotter bug fixes (fraricci)
* Misc bug fixes and deprecation fixes.

2022.3.29

Not secure
* Major update to CP2K module, PR 2475 from nwinner
* Bug fix to remove problematic import, PR 2477 from mkhorton

2022.3.24

Not secure
* Emergency bugfix release to fix circular import (janosh)

2022.3.22

Not secure
* Support kwargs for ASE adaptor. (Andrew-S-Rosen)
* Fix for cation error in Lobster analysis. (JaGeo)
* Major revampt of Abstract interface for Input classes in IO. (rkingsbury)
* Orbital-projected band center, band filling, band center, skewness, kurtosis, etc. (Andrew-S-Rosen)
* Misc cleanups. (janosh)

2022.3.7

Not secure
* Add VASP WSWQ file parsing, PR 2439 from jmmshn
* Improve chemical potential diagram plotting, PR 2447 from mattmcdermott
* Update to Lobster calculation settings, PR 2434 from JaGeo master
* Allow non-integer G-vector cut-off values when parsing WAVECAR, PR 2410 from Andrew-S-Rosen
* Fix for Structure.from_file when file is in YAML format from janosh fix-structure-from-yml
* Update of linter configuration, PR 2440 from janosh
* Update to ChemEnv citation, PR 2448 from JaGeo
* Type annotation fix, PR 2432 from janosh
* Documentation fix for Structure.apply_operation, PR 2433 from janosh
* Add caching to compatibility classes as speed optimization, PR 2450 from munrojm

This release was previously intended for v2022.2.25.

Important note: an update to a library that pymatgen depends upon has led to the
~/.pmgrc.yml configuration file being corrupted for many users. If you are affected,
you may need to re-generate this file. This issue should now be fixed and not re-occur.

2022.2.10

Not secure
* Require Cython during setup. (jonringer)

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