Pymatgen

Latest version: v2024.5.1

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2.6.4

Not secure
* Bug fixes for selective dynamics in Poscar.
* Improved Procar parsing to support both simple and detailed PROCARs.

2.6.3

Not secure
* Added new MaterialsProject REST interfaces for submit/query/delete_snl
(currently open in beta for collaborators only).
* Added support for new MaterialsProject REST method get_stability.
* Added aliases for PhaseDiagram, GrandPotentialPhaseDiagram,
PDAnalyzer and PDPlotter in pymatgen.phasediagrams.
* Improvements to StructureMatcher: stol (site - tolerance) redefined as
a fraction of the average length per atom. Structures matched in fractional
space are now also matched in Cartesian space and a rms displacement
normalized by length per atom can be returned using the rms_dist method.

2.6.2

Not secure
* Site and PeriodicSite now uses a Composition mapping type to represent
the species and occupancy, instead of a standard dict.
* Bug fix for reading and re-writing out of Potcars.
* VaspInputSet now supports MSONable framework.
* Strain cell option in StructureEditor.
* Miscellaneous bug fixes and speedups.

2.6.1

Not secure
* Use requests.Session in MPRester for connection pooling and code simplicity.
* Support for "with" context manager in MPRester.
* Updated periodic table data to correct errors in Ru, Tc and other elements.
* New methods in Lattice to obtain Wigner-Seitz cell and Brillouin Zone.
* Miscellaneous bug fixes and speedups.

2.5.5

Not secure
* Bug fix release for cifio for rhombohedral structures.
* Miscellaneous bug fixes and speedups.

2.5.4

Not secure
* Vastly improved Gaussian input file parsing that supports more varieties
of input specifications.
* StructureNL now supports molecules as well as structures.
* Updated atomic and vdw radius for Elements.
* Miscellaneous bug fixes and speedups.

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