Pymatgen

Latest version: v2024.6.10

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4.2.4

Not secure
* Bug fix for kpoint weight calculation for Monkhorst meshes.

4.2.3

Not secure
* Minor cleanup.
* Simplified installation. enumlib and bader can now be installed using pmg setup --install.

4.2.2

Not secure
* Global configuration variables such as VASP_PSP_DIR and MAPI_KEY are now
stored in "~/.pmgrc.yaml". If you are setting these as environmental
variables right now, you can easily transition to the new system using::

pmg config --add VASP_PSP_DIR $VASP_PSP_DIR MAPI_KEY $MAPI_KEY

This new scheme will provide greater flexibility for user-defined
global behavior in pymatgen, e.g., tolerances, default input sets for
transmuters, etc., in future.

* Beta of k-point weight calculator.
* Use default MSONable as and from_dict for all transformations.

4.2.1

Not secure
* New DopingTransformation that implements an automated doping strategy.
* Updated MIC algorithm that is a lot more robust (Will Richards).
* Major update to chemenv package (David Waroquiers)

4.2.0

Not secure
* Fix important bug in minimum image distance computation for very skewed cells.
* Major refactoring of WulffShape code.
* Misc bug fixes for elastic tensor and other codes.

4.1.1

Not secure
* Major refactoring of WulffShape and lammps support.

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