Pymatgen

Latest version: v2024.6.10

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2.0.0

Not secure
* Brand new module (pymatgen.matproj.rest) for interfacing with the
MaterialsProject REST interface.
* Useful aliases for commonly used Objects, similar in style to numpy.
Supported objects include Element, Composition, Structure, Molecule, Spin
and Orbital. For example, the following will now work::

import pymatgen as mg
Elemental Si
fe = mg.Element("Si")
Composition of Fe2O3
comp = mg.Composition("Fe2O3")
CsCl structure
structure = mg.Structure(mg.Lattice.cubic(4.2), ["Cs", "Cl"],
[[0, 0, 0], [0.5, 0.5, 0.5]])

* New PDAnalyzer method to generate chemical potential maps.
* Enhanced POSCAR class to support parsing of velocities and more formatting
options.
* Reorganization of Bandstructure module. Beta support for projected
bandstructure and eigenvalues in vaspio and electronic_structure.
* Miscellaneous bug fixes and speed improvements.

1.9.0

Not secure
* Completely new json encoder and decoder that support serialization of almost
all pymatgen objects.
* Simplification to Borg API utilizing the new json API.
* Bandstructure classes now support spin-polarized runs.
* Beta classes for battery (insertion and conversion) analysis.

1.8.3

Not secure
* spglib_adaptor now supports disordered structures.
* Update to support new spglib with angle_tolerance.
* Changes to Borg API to support both file and directory style paths.
* Speed up for COMPLETE_ORDERING algo for PartialRemoveSpecieTransformation.

1.8.1

* Revamped transmuter classes for better readability and long term support.
* Much improved speed for PartialRemoveSpecieTransformations.
* Misc bug fixes.

1.8.0

Not secure
* Support for additional properties on Specie (Spin) and Site (magmom, charge).
* Molecule class to support molecules without periodicity.
* Beta io class for XYZ and GaussianInput.

1.7.2

Not secure
* Bug fixes for vaspio_set and compatibility classes.

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