Pymatgen

Latest version: v2024.6.10

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2.2.4

Not secure
* Fixed bug in hexagonal cell KPOINTS file generation.
* New RelaxationAnalyzer to compare structures.
* New _beta_ bond valence analyzer.
* Miscellaneous bug fixes.

2.2.3

Not secure
* New filter framework for filtering structures in pymatgen.alchemy.
* Updated feff io classes to support FEFF 9.6 and other code improvements.
* Miscellaneous bug fixes.

2.2.2

Not secure
* Bug fix release for REST interface.
* Improvements to unittests.

2.2.1

Not secure
* Improvements to feffio.
* Master matgenie.py script which replaces many analysis scripts.
* More memory efficient parsing of VolumetricData.
* Beta version of structure prediction classes.
* Changes to MPRester to work with v1 release of the Materials API.
* Miscellaneous bug fixes and speed improvements.

2.2.0

Not secure
* Beta modules (pymatgen.io.feffio) for io for FEFF, courtesy of Alan Dozier.
* New smartio module that intelligently reads structure input files based on
file extension.
* Spglib_adaptor module has been renamed to finder for brevity.
* Upgraded spglib to version 1.2.2. Improved handling of spglib install on
Mac OS X and Solaris.
* Major cleanup of code for PEP8 compliance.
* Cssr module now supports reading of input files.
* Miscellaneous bug fixes and speed improvements.

2.1.2

Not secure
* Brand new CompoundPD class that allows the plotting of phase diagrams that
do not have elements as their terminal points.
* Spglib is now completely integrated as part of the setup.py installation.
* Major (but completely backwards compatible) refactoring of sites and vaspio.
* Added a EnumerateStructureTransformation with optional dependency on the enum
library by Gus Hart. This provides a robust way to enumerate derivative
structures,
* Implemented LLL lattice reduction algorithm. Also added option to sanitize
a Structure on copy.
* Bug fix for missing Compatibility file in release distribution.
* Vastly improved StructureFitter which performs cell reduction where necessary
to speed up fitting.
* Miscellaneous bug fixes and speed improvements.

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