Pymatgen

Latest version: v2024.6.10

Safety actively analyzes 638646 Python packages for vulnerabilities to keep your Python projects secure.

Scan your dependencies

Page 46 of 60

3.1.2

Not secure
* HHI Resource Analysis (by Anubhav Jain).
* Bug fixes for surfaces normalizatino.
* Bug fix for Vasprun parsing of response function keys.
* Dockerfile for generation of an image for pymatgen.
* Updated requirements.txt for latest requests, scipy, numpy.

3.1.1

Not secure
* Bug fixes for SpacegroupAnalyzer and SlabGenerator.
* Much faster normal vec search.

3.1.0

Not secure
* Much improved surface generation algorithm that provides for
orthogonality constraints.
* Transition state analysis tools! (beta)
* Massive improvements in Outcar parsing which provides a powerful grepping
syntax.
* PWSCFInput generation (beta).
* Reduce default SIGMA to 0.05 for MP input sets.
* Update spglib to 1.7.3 as per recommendation of Togo.
* Many bug fixes and efficiency improvements.

3.0.13

Not secure
* Bug fix for parsing certain types of CIFs.
* MPRester now has get_materials_id_references helper method.
* Minor fix for Vasprun.final_energy.
* Added mp_decode option to MPRester.query to allow option to not decode into
pymatgen objects.
* New POTCAR hash scheme to more robustly identify unique POTCARs.
* Link to <http://bit.ly/materialsapi> for information on Materials API
document schema for use with MPRester.query method.

3.0.11

Not secure
* Lots of abinitio improvements (Matteo).
* Added mp_decode option to MPRester.query to allow option to not decode into pymatgen objects.

3.0.10

Not secure
* Fix Cartesian coord parsing in Poscar class.
* Vasprun now works with non-GGA PBE runs
* Misc bug fixes

Page 46 of 60

Links

Releases

Has known vulnerabilities

© 2024 Safety CLI Cybersecurity Inc. All Rights Reserved.