Pymatgen

Latest version: v2024.5.1

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2.10.0

Not secure
* Major update: MPRester now uses Materials API v2! Also major refactoring
of MPRester.
* Vastly improved Vasprun parser using cElementTree. Twice as fast,
half as much code and easier to maintain.
* Vast improvements to Qchem functionality (Xiaohui Qu).
* Improved handling of Structure manipulations for extremely large
structures (particularly in terms of memory consumption).
* Bug fix for XYZ parsing for scientific notation.
* Improve monty.serialization for transparent handling of JSON vs YAML.
Requirements updated to monty>=0.3.3.
* Update numpy requirements to 1.8+. Fixes memory leak.
* Other minor bug fixes.

2.9.14

Not secure
* Implements Structure.sort method. Both Structure.sort and the
get_sorted_structure methods now supports all arguments supported by list
.sort().
* VaspInputSets configs, as well as several other configs now uses yaml. Note
the new dependency on pyyaml. It is highly recommended that you install
pyyaml with the libyaml C bindings.
* Fix missing spglib dependency.
* Use monty.serialization for transparent handling of JSON vs YAML.
Requirements updated to monty>=0.3.1.

2.9.13

Not secure
* Urgent bug fix for missing compatibility yamls.

2.9.12

Not secure
* Defect transformations (Bharat).
* Support for optical properties (Geoffroy Hautier and David Waroquiers).
* Improved support for some VASP output files (XDATCAR and OSZICAR).
* Refactored compatibilities now uses YAML for ease of reading.

2.9.11

Not secure
* Bug fix for get_xrd_plot.
* Speed up XRD calculator by allowing specification of two theta ranges.
* Minor improvements to Gulp caller.

2.9.10

Not secure
* Bug fix for unequal coefficients sizes in XRD.
* Support for Ag radiation in XRD calculator.
* Improved Procar class for extraction of information. (Germain Salvato
Vallverdu)
* Bug fix for extraction of GGA data from Materials API.

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