Pymatgen

Latest version: v2024.6.10

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2.4.3

Not secure
* Bug fix for StructureMatcher.
* Miscellaneous speedups.

2.4.0

Not secure
* New StructureMatcher that effectively replaces StructureFitter. Orders of
magnitude faster and more robust. StructureFitter is now deprecated.
* Vastly improved PrimitiveCellTransformation.
* A lot of core methods have been rewritten to take advantage of vectorization
in numpy, resulting in orders of magnitude improvement in speed.
* Miscellaneous bug fixes and speedups.

2.3.2

Not secure
* More utilities for working with Periodic Boundary Conditions.
* Improved MPRester that supports more data and a new method of specifying
the API key for heavy users via a MAPI_KEY environment variable. Please
refer to the :doc:`usage pages </usage>` for more information.
* Vastly improved POTCAR setup script in scripts directly that is now
installed as part of a default pymatgen installation.
* Miscellaneous bug fixes and speedups.

2.3.1

Not secure
* Significant improvements to the high-level interface to the Materials API.
New interface provides more options to make it easier to get structures and
entries, better warnings and error handling. It uses the _requests_
library for a cleaner API.
* Bug fix for VolumetricData parsing and methods such as CHGCAR and LOCPOT.
Previously, the parsing was done incorrectly because VASP actually provides
data by running through the x-axis first, followed by y, then z.
* Bug fix for reverse_readline so that it works for gzipped and bzipped
structures (courtesy of Anubhav Jain).
* Fix "lossy" composition to_dict method. Now composition.to_dict properly
returns a correct species string as a key for compositions using species,
instead of just the element symbols.
* Miscellaneous bug fixes.

2.3.0

Not secure
* Remove usage of scipy and external qhull callers. Now uses pyhull package.
Please note that this change implies that the pyhull package is now a
required dependency. If you install pymatgen through the usual
easy_install or pip install methods, this should be taken care of
automatically for you. Otherwise, please look for the pyhull package on
PyPI to download and install it.
* Miscellaneous bug fixes.

2.2.6

Not secure
* Brand new _beta_ bond valence analyzer based on a Maximum A Posteriori
algo using data-mined ICSD data.
* Speed up and improvements to core classes.
* Improved structure fitter (credits to Geoffroy Hautier).
* Brand new entry_tools module (pymatgen.entries.entry_tools).
* Vastly improved Outcar parser based on reverse parsing that speeds up
reading of OUTCAR files by orders of magnitude.
* Miscellaneous bug fixes.

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