Pymatgen

Latest version: v2024.6.10

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3.4.0

Not secure
* 10-100x speed up to Structure copying and Site init, which means many
functionality has seen significant speed improvement (e.g., structure
matching).
* Convenience method Structure.matches now perform similarity matching
for Structures.
* Bugfix for band gap determination.

3.3.6

Not secure
* Update to use enum.x instead of multienum.x.
* Minor robustness fixes to VaspInputSet serialization.
* Add a reciprocal density parameter to vasp sets.
* Minor bug fixes to Vasprun parsing.

3.3.5

Not secure
* StructureMatcher can now work with ignored species.
* Added interpolation failure warnings and smooth tolerance for
scipy.interpolate.splrep in bandstructures (Tess).
* Added DiffusionAnalyzer.get_framework_rms_plot.
* Complete rewrite of Procar class to use NDarray access and zero-based
indexing.
* OrderParameters class for analysis of local structural features
(Nils Zimmermann).
* Bug fixes for Procar, MPRester and SpaceGroup 64.
* Added Github templates for contributing to pymatgen.

3.3.4

Not secure
* Procar now supports parsing of phase factors.
* Miscellaneous bug fixes.

3.3.3

Not secure
* Bug fixes for Poscar.
* Fix Kpoints pickling.

3.3.2

Not secure
* Bug fixes for pymatgen.io.abinit
* Other minor big fixes.

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