Pymatgen

Latest version: v2024.6.10

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2.6.1

Not secure
* Use requests.Session in MPRester for connection pooling and code simplicity.
* Support for "with" context manager in MPRester.
* Updated periodic table data to correct errors in Ru, Tc and other elements.
* New methods in Lattice to obtain Wigner-Seitz cell and Brillouin Zone.
* Miscellaneous bug fixes and speedups.

2.5.5

Not secure
* Bug fix release for cifio for rhombohedral structures.
* Miscellaneous bug fixes and speedups.

2.5.4

Not secure
* Vastly improved Gaussian input file parsing that supports more varieties
of input specifications.
* StructureNL now supports molecules as well as structures.
* Updated atomic and vdw radius for Elements.
* Miscellaneous bug fixes and speedups.

2.5.3

Not secure
* Bug fix for StructureNotationalLanguage.
* Support for LDA US potential. matgenie.py script option to generate POTCARs.
* Beta version of StructureNotationLanguage, a markup format for Structure
data with metadata such as authors and references. (Anubhav Jain)
* Vasprun parsing now parses dielectric constant where available. (Geoffroy
Hautier)
* New custom ipython shell script for pymatgen.
* Miscellaneous bug fixes and speedups.

2.5.1

Not secure
* Bug fixes for primitive cell finder.
* Remove deprecated use_external_qhull option in PhaseDiagram classes.
* Miscellaneous bug fixes and speedups.

2.5.0

Not secure
* Added optimization package with linear assignment class.
* Improved robustness of StructureMatcher using linear assignment.
* Improved primitive cell search (faster and more robust).
* Cleanup of deprecated methods, including
pymatgen.alchemy.materials.TransformedMaterial.undo/redo_last_transformation,
pymatgen.core.site.Site.distance_and_image_old, Poscar.struct,
StructureFitter and tests.
* Miscellaneous bug fixes and speedups.

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