Published June 4, 2013
| Version 2022.1.24
Software
Open
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
Description
What's Changed
- Fix failing piezo tests by @janosh in https://github.com/materialsproject/pymatgen/pull/2729
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/materialsproject/pymatgen/pull/2722
- Document rare structure dependence of MaterialsProjectCompatibility corrections by @janosh in https://github.com/materialsproject/pymatgen/pull/2731
- Markdown readme by @janosh in https://github.com/materialsproject/pymatgen/pull/2733
- Fix extremum_icohpvalue() for ICOBILIST.lobster files by @naik-aakash in https://github.com/materialsproject/pymatgen/pull/2734
- use
buildto build packages by @njzjz in https://github.com/materialsproject/pymatgen/pull/2735 - Sunset module
pymatgen/util/serialization.pyby @janosh in https://github.com/materialsproject/pymatgen/pull/2736 - Fix lobsterout.get_doc() typo by @naik-aakash in https://github.com/materialsproject/pymatgen/pull/2737
- {ADMIN,CONTRIBUTING,LICENSE}.{rst->md} by @janosh in https://github.com/materialsproject/pymatgen/pull/2738
- rm
MANIFEST.inby @janosh in https://github.com/materialsproject/pymatgen/pull/2739 - Resurrect
requirements{,optional}.txtby @janosh in https://github.com/materialsproject/pymatgen/pull/2741 - Enable
dependabotforpipby @janosh in https://github.com/materialsproject/pymatgen/pull/2742 - Fix loose endpoints in
NEBPathfinder.string_relax()by @janosh in https://github.com/materialsproject/pymatgen/pull/2740 - QChem: add CMIRS solvent model support by @rkingsbury in https://github.com/materialsproject/pymatgen/pull/2215
- Added missing keyword from LOBSTER 4.1 to lobsterin generation class by @naik-aakash in https://github.com/materialsproject/pymatgen/pull/2764
- Fix CI by @janosh in https://github.com/materialsproject/pymatgen/pull/2767
- Cython linting by @janosh in https://github.com/materialsproject/pymatgen/pull/2769
- Add
setup.pyproject_urlsby @janosh in https://github.com/materialsproject/pymatgen/pull/2771 - Move VolumetricData to io/common and merge cube support by @nwinner in https://github.com/materialsproject/pymatgen/pull/2667
- Fix typo in Poscar get_string by @dgaines2 in https://github.com/materialsproject/pymatgen/pull/2774
- Update to the hashing systems for PotcarSingle that fixes some small bugs and allows for verification with the sha256 hash written in new POTCARs by @MichaelWolloch in https://github.com/materialsproject/pymatgen/pull/2762
- Fix lobster out doc by @naik-aakash in https://github.com/materialsproject/pymatgen/pull/2775
- BUG FIX for merged pull request #2762 by @MichaelWolloch in https://github.com/materialsproject/pymatgen/pull/2776
- Colorbar label for PDPlotter by @ab5424 in https://github.com/materialsproject/pymatgen/pull/2773
- Added methods to compute and compare DOS fingerprints by @naik-aakash in https://github.com/materialsproject/pymatgen/pull/2772
- Fix
coord_list_mapping_pbc()by @janosh in https://github.com/materialsproject/pymatgen/pull/2782 - [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/materialsproject/pymatgen/pull/2789
- Cp2k 2.0 by @nwinner in https://github.com/materialsproject/pymatgen/pull/2672
- One attempt to fix ChemEnv error in tests by @JaGeo in https://github.com/materialsproject/pymatgen/pull/2792
- Prefer generator over list comprehension where equivalent by @janosh in https://github.com/materialsproject/pymatgen/pull/2793
- Added a missing multi element POTCAR file by @MichaelWolloch in https://github.com/materialsproject/pymatgen/pull/2796
isortauto insert__future__annotations import by @janosh in https://github.com/materialsproject/pymatgen/pull/2797- Release v2023.1.9 by @janosh in https://github.com/materialsproject/pymatgen/pull/2798
- @njzjz made their first contribution in https://github.com/materialsproject/pymatgen/pull/2735
Full Changelog: https://github.com/materialsproject/pymatgen/compare/v2022.11.7...v2023.1.9
Notes
Files
materialsproject/pymatgen-v2023.1.9.zip
Files
(297.3 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:544c384172240f5003d358351043b7f6
|
297.3 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/materialsproject/pymatgen/tree/v2023.1.9 (URL)