Pymatgen

Latest version: v2024.5.1

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2017.12.8

Not secure
* Pymatgen no longer depends on pyhull.
* MPRester method to get interface reaction kinks between two reactants.
* Misc improvements.

2017.12.6

Not secure
* Support for HDF5 output for VolumetricData (CHGCAR, LOCPOT, etc.).
* Support for Crystal Orbital Hamilton Populations (COHPs) (marcoesters)
* REST interface for Pourbaix data
* Support for optical property parsing in Vasprun.
* Improvements to LammpsData
* Misc bug fixes.

2017.11.30

Not secure
* Fix for severe enumlib_caller bug. This causes enumerations not to be carried
out properly due to bad accounting of symmetry of ordered sites. It results
in too few orderings.
* New method to extract clusters of atoms from a Molecule based on bonds.

2017.11.27

Not secure
* Improvements to FEFF
* MPRester now supports surface data.
* Improvement to DiscretizeOccupanciesTransformation.

2017.11.9

Not secure
* Massive rewrite of LAMMPSData to support more functionality (Zhi Deng)
* Misc bug fixes.

2017.11.6

Not secure
* Better exception handling in EnumlibAdaptor and
EnumerateStructureTransformation.
* Allow bypassing of ewald calculation in EnumerateStructureTransformation.
* get_symmetry_operations API convenience method for PointGroupAnalyzer.
* New DiscretizeOccupanciesTransformation to help automate ordering of
disordered structures.
* Fix POTCAR check for POSCAR.
* Minor updates to periodic table data.
* Misc bug fixes.

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