Pymatgen

Latest version: v2024.6.10

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2.7.0

Not secure
* Beta support for ABINIT input and output via pymatgen.io.abinitio
(courtesy of the excellent work of Matteo Giantomassi).
* Properties are now checked when comparing two Species for equality.
* MaterialsProjectVaspInputSet is now renamed to MPVaspInputSet for easier
typing. The old input sets have been deprecated.
* New VaspInputSets for MPStatic, MPNonSCF, MITMD which supports uniform
grid, bandstructure and molecular dynamics calculations. The MD input set
uses MIT parameters for speed.
* A beta DiffusionAnalysis class in the apps package.
* A revised KPOINT grid algorithm that generates more reasonable meshes.
* A guided install script is now provided for Mac and Linux users.

2.6.6

Not secure
* Updates to feffio (credit: Alan Dozier)
* Added detailed installation instructions for various platforms.
* Support for charge and spin multiplicity in Molecule. Expanded methods
available in Molecule.
* Added supercell matching capabilities to StructureMatcher.
* More robust creation of PhaseDiagrams to take into account potential qhull
precision errors.

2.6.5

Not secure
* Added a command_line caller to do Bader charge analysis using Henkelmann
et al.'s algorithm.
* Bug fix for POSCAR parsing when title line is an empty string.
* Added **rmul** operator for Composition.
* Vastly expanded available aliases.

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.

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