Published October 3, 2023
| Version v2023.10.3
Software
Open
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
Description
What's Changed
🐛 Bug Fixes
- Revert
openbabel.OBAlign()inmolecule_matcher.pyto use positional args forincludeH,symmetryby @janosh in https://github.com/materialsproject/pymatgen/pull/3353 - Fix MPMD set bug by @MichaelWolloch in https://github.com/materialsproject/pymatgen/pull/3355
- Fix
TestMPResterNewBasic+AseAtomsAdaptortest errors andTransformedStructure.from_snloverwritinghistvariable by @janosh in https://github.com/materialsproject/pymatgen/pull/3362 - Fix
TypeError: can only join an iterable with AECCAR inVolumetricData.write_fileby @chiang-yuan in https://github.com/materialsproject/pymatgen/pull/3343 ### 🛠 Enhancements - Don't rely on
jsanitizeinAtoms<-->Structureobject interconversion by @Andrew-S-Rosen in https://github.com/materialsproject/pymatgen/pull/3359 - Breaking: New method of POTCAR validation by @esoteric-ephemera in https://github.com/materialsproject/pymatgen/pull/3351
- Add alias
.to_file()for.to()method of structures and molecules by @QuantumChemist in https://github.com/materialsproject/pymatgen/pull/3356 - Update POTCAR summary stats to include 6.4 POTCARs and add
dev_scriptutils for future updates by @esoteric-ephemera in https://github.com/materialsproject/pymatgen/pull/3370 ### 🧹 House-Keeping - Chargemol minor refactor by @janosh in https://github.com/materialsproject/pymatgen/pull/3357
- Breaking typo fix:
Targe(tt->t)edPenaltiedAbundanceChemenvStrategyby @janosh in https://github.com/materialsproject/pymatgen/pull/3360 - Fix undiscovered tests by @janosh in https://github.com/materialsproject/pymatgen/pull/3369 ### 🏥 Package Health
- Bump min
numpyto v1.25.0 by @janosh in https://github.com/materialsproject/pymatgen/pull/3352
- @esoteric-ephemera made their first contribution in https://github.com/materialsproject/pymatgen/pull/3351
- @QuantumChemist made their first contribution in https://github.com/materialsproject/pymatgen/pull/3356
Full Changelog: https://github.com/materialsproject/pymatgen/compare/v2023.9.25...v2023.10.3
Notes
If you use pymatgen in your research, please consider citing the following:
In addition, some of pymatgen's functionality is based on scientific advances
/ principles developed by the computational materials scientists in our team.
Please refer to pymatgen's docs at http://pymatgen.org on how to cite them.
Files
materialsproject/pymatgen-v2023.10.3.zip
Files
(303.4 MB)
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Additional details
Related works
- Is supplement to
- https://github.com/materialsproject/pymatgen/tree/v2023.10.3 (URL)