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Bump pymatgen from 2023.10.11 to 2024.2.8
Bumps pymatgen from 2023.10.11 to 2024.2.8.
Release notes
Sourced from pymatgen's releases.
v2024.2.8
What's Changed
🐛 Bug Fixes
- Fix
Vasprun.get_potcars
search method; tweak fake POTCARs by@esoteric-ephemera
in materialsproject/pymatgen#3587🛠 Enhancements
- Aims input sets by
@tpurcell90
in materialsproject/pymatgen#3482- Add
SiteCollection.reduced_formula
property by@janosh
in materialsproject/pymatgen#3610- Add
Entry.(formula|reduced_formula)
by@janosh
in materialsproject/pymatgen#3611- VASP IO
copy()
methods by@janosh
in materialsproject/pymatgen#3602📖 Documentation
- Adding FHI-aims inputs developers by
@tpurcell90
in materialsproject/pymatgen#3592🧹 House-Keeping
- chore: fix a typo by
@VsevolodX
in materialsproject/pymatgen#3609🧪 Tests
- Add tests for the New Vasp input sets by
@Zhuoying
in materialsproject/pymatgen#3576🏥 Package Health
- Switch macOS wheel building to new M1 runners by
@janosh
in materialsproject/pymatgen#3596🤷♂️ Other Changes
- Fix text formatting in
bug_report.yaml
by@Andrew-S-Rosen
in materialsproject/pymatgen#3589- Minor update to avoid deprecation warning by
@kavanase
in materialsproject/pymatgen#3601New Contributors
@VsevolodX
made their first contribution in materialsproject/pymatgen#3609Full Changelog: https://github.com/materialsproject/pymatgen/compare/v2024.1.27...v2024.2.8
v2024.1.27
Full Changelog: https://github.com/materialsproject/pymatgen/compare/v2024.1.26...v2024.1.27
v2024.1.26
What's Changed
🐛 Bug Fixes
- Fix label propagation in
Symmetry.from_spacegroup
by@stefsmeets
in materialsproject/pymatgen#3527- Bug fix: SpectrumPlotter.add_spectra by
@minhsueh
in materialsproject/pymatgen#3529- Fix bug in SQSTransformation by
@esoteric-ephemera
in materialsproject/pymatgen#3541- Fix failing CI due to broken BoltzTraP2 install by
@janosh
in materialsproject/pymatgen#3543- Enforce
zval
to be an integer to avoid improper syntax in.cri
file by@wladerer
in materialsproject/pymatgen#3502- Fix MaterialsProjectCompatibility run type handling for GGA+U by
@rkingsbury
in materialsproject/pymatgen#3540- Accept
Path
objects asfilename
inIStructure.to()
by@janosh
in materialsproject/pymatgen#3553- Retain
Structure.properties
instructure_from_abivars()
/structure_to_abivars()
round trip by@janosh
in materialsproject/pymatgen#3552- Support
magmoms
inget_phonopy_structure()
by@tomdemeyere
in materialsproject/pymatgen#3555- Fix
ValueError: Invalid fmt
withStructure.to(fmt='yml')
by@janosh
in materialsproject/pymatgen#3557- Improve CIF checking, support for isotopes, and correct handling of new VASP 6.4.2 POSCAR format incl. slashes in header by
@esoteric-ephemera
in materialsproject/pymatgen#3542- Deprecate
Structure.ntypesp
replaced byStructure.n_elems
by@janosh
in materialsproject/pymatgen#3562- Ruff fixes by
@janosh
in materialsproject/pymatgen#3564- Fix highly-nested parens when formula parsing in
Composition
by@janosh
in materialsproject/pymatgen#3569
... (truncated)
Changelog
Sourced from pymatgen's changelog.
v2024.2.8
🐛 Bug Fixes
- Fix
Vasprun.get_potcars
search method; tweak fake POTCARs by@esoteric-ephemera
in materialsproject/pymatgen#3587🛠 Enhancements
- Aims input sets by
@tpurcell90
in materialsproject/pymatgen#3482- Add
SiteCollection.reduced_formula
property by@janosh
in materialsproject/pymatgen#3610- Add
Entry.(formula|reduced_formula)
by@janosh
in materialsproject/pymatgen#3611- VASP IO
copy()
methods by@janosh
in materialsproject/pymatgen#3602📖 Documentation
- Adding FHI-aims inputs developers by
@tpurcell90
in materialsproject/pymatgen#3592🧹 House-Keeping
- chore: fix a typo by
@VsevolodX
in materialsproject/pymatgen#3609🧪 Tests
- Add tests for the New Vasp input sets by
@Zhuoying
in materialsproject/pymatgen#3576🏥 Package Health
- Switch macOS wheel building to new M1 runners by
@janosh
in materialsproject/pymatgen#3596🤷♂️ Other Changes
- Fix text formatting in
bug_report.yaml
by@Andrew-S-Rosen
in materialsproject/pymatgen#3589- Minor update to avoid deprecation warning by
@kavanase
in materialsproject/pymatgen#3601New Contributors
@VsevolodX
made their first contribution in materialsproject/pymatgen#3609Full Changelog: https://github.com/materialsproject/pymatgen/compare/v2024.1.27...v2024.2.8
v2024.1.26
🐛 Bug Fixes
- Fix label propagation in
Symmetry.from_spacegroup
by@stefsmeets
in materialsproject/pymatgen#3527- Bug fix: SpectrumPlotter.add_spectra by
@minhsueh
in materialsproject/pymatgen#3529- Fix bug in SQSTransformation by
@esoteric-ephemera
in materialsproject/pymatgen#3541- Fix failing CI due to broken BoltzTraP2 install by
@janosh
in materialsproject/pymatgen#3543- Enforce
zval
to be an integer to avoid improper syntax in.cri
file by@wladerer
in materialsproject/pymatgen#3502- Fix MaterialsProjectCompatibility run type handling for GGA+U by
@rkingsbury
in materialsproject/pymatgen#3540
... (truncated)
Commits
0a1035b
v2024.2.88db5a24
del doc str trailing blank linesc910356
VASP IOcopy()
methods (#3602)245b778
AddEntry.(formula|reduced_formula)
(#3611)8c34c16
AddSiteCollection.reduced_formula
property (#3610)696f893
chore: fix a typo (#3609)9f0e57b
fix typosfe4c7c8
pre-commit autoupdate (#3603)12e0f89
Add custom code of conduct with contact email.c5a345d
Fix formatting.- Additional commits viewable in compare view
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