Pymatgen

Latest version: v2024.5.1

Safety actively analyzes 630094 Python packages for vulnerabilities to keep your Python projects secure.

Scan your dependencies

Page 4 of 59

2023.7.20

Not secure
* Unreadable string concat ops to f-string by janosh in <https://github.com/materialsproject/pymatgen/pull/3162>
* Revert `mp-api<0.34.0` pin by janosh in <https://github.com/materialsproject/pymatgen/pull/3165>
* Fix CI error `"pdentries_test.csv"` not found by janosh in <https://github.com/materialsproject/pymatgen/pull/3168>
* Fix issues with labels by stefsmeets in <https://github.com/materialsproject/pymatgen/pull/3169>

2023.7.17

Not secure
* Cython 3.0 support.
* PR 3157 from mattmcdermott magnetic-analyzer-fix. Fixes bug briefly mentioned in 3070, where recent
spin property changes resulted in the `MagneticStructureEnumerator` failing. This is apparently due to
creating structures where only some `Species.spin` properties are defined, causing
CollinearMagneticStructureEnumerator` to fail.
* PR 3070 from mattmcdermott magnetic-enumerator-fix. To summarize: changes to default magnetic moments
introduced in 2727 now mean that structures with only partially defined magnetic moments (e.g., on
half the sites) cannot be successfully analyzed by `SpaceGroupAnalyzer`. This was encountered when
performing magnetic ordering enumeration, as the previous default behavior for `
MagOrderingTransformation` does not implicitly yield spins of 0 on the nonmagnetic sites. This has now
been fixed.

2023.7.14

Not secure
* Emergency bug fix release to remove use of sys.path in pymatgen.io.ase package.
* Fix "Incompatible POTCAR" error on ComputedEntries with oxidation states.
* New global config variable `PMG_POTCAR_CHECKS` provides means to disable all POTCAR checking.

2023.7.11

Not secure
* Use joblib to speed up expensive enumeration energy computations.
* Minor cleanups.

2023.6.28

Not secure
* Use lru_cache to speed up get_el_sp by 400x (v1kko).
* Related to lru_cache of get_el_sp, Species.properties is now deprecated in favor of setting Species(spin=5). The rationale is
that spin is the only supported property for Species anyway. Species and DummySpecies is now mostly immutable, i.e., setting specie.spin = 5 have no effect. This is as intended since the first version of pymatgen.
* PR 3111 from xjf729 fix-MoleculeGraph-draw_graph
* PR 3030 from lbluque Remove superfluous structure argument docstring from `SQSTransformation` init
* PR 3031 from kavanase Quick fix to allow direct initialisation of the `DictSet` class.
* PR 3015 from lbluque Optimized cython code in `find_points_in_spheres`, getting ~5x faster runtime.

2023.6.23

Not secure
* PR 3062 from Andrew-S-Rosen asefix
Closes 3061. JaGeo
* PR 3030 from lbluque master
Remove superfluous structure argument docstring from `SQSTransformation` init
* PR 3031 from kavanase master
This is a quick fix to allow direct initialisation of the `DictSet` class, which was possible before but broke in <https://github.com/materialsproject/pymatgen/pull/2972> due to the `Yb_2` check querying `self.CONFIG`, which is only defined if `DictSet` was being initialised from a subclass and not directly.
* PR 3015 from lbluque neighbors
Optimized cython code in `find_points_in_spheres`, getting ~5x faster runtime.

Page 4 of 59

Links

Releases

Has known vulnerabilities

© 2024 Safety CLI Cybersecurity Inc. All Rights Reserved.