Pymatgen

Latest version: v2024.5.1

Safety actively analyzes 630052 Python packages for vulnerabilities to keep your Python projects secure.

Scan your dependencies

Page 58 of 59

2.2.1

Not secure
* Improvements to feffio.
* Master matgenie.py script which replaces many analysis scripts.
* More memory efficient parsing of VolumetricData.
* Beta version of structure prediction classes.
* Changes to MPRester to work with v1 release of the Materials API.
* Miscellaneous bug fixes and speed improvements.

2.2.0

Not secure
* Beta modules (pymatgen.io.feffio) for io for FEFF, courtesy of Alan Dozier.
* New smartio module that intelligently reads structure input files based on
file extension.
* Spglib_adaptor module has been renamed to finder for brevity.
* Upgraded spglib to version 1.2.2. Improved handling of spglib install on
Mac OS X and Solaris.
* Major cleanup of code for PEP8 compliance.
* Cssr module now supports reading of input files.
* Miscellaneous bug fixes and speed improvements.

2.1.2

Not secure
* Brand new CompoundPD class that allows the plotting of phase diagrams that
do not have elements as their terminal points.
* Spglib is now completely integrated as part of the setup.py installation.
* Major (but completely backwards compatible) refactoring of sites and vaspio.
* Added a EnumerateStructureTransformation with optional dependency on the enum
library by Gus Hart. This provides a robust way to enumerate derivative
structures,
* Implemented LLL lattice reduction algorithm. Also added option to sanitize
a Structure on copy.
* Bug fix for missing Compatibility file in release distribution.
* Vastly improved StructureFitter which performs cell reduction where necessary
to speed up fitting.
* Miscellaneous bug fixes and speed improvements.

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.

Page 58 of 59

Links

Releases

Has known vulnerabilities

© 2024 Safety CLI Cybersecurity Inc. All Rights Reserved.