Releases: materialsproject/pymatgen
Releases · materialsproject/pymatgen
v2023.3.23
- Misc bug fixes.
- Enable Structure relaxations with TrajectoryObserver (@janosh)
v2023.3.10
Update docs
v2023.2.28
First release (in a while) with pre-built Linux wheels thanks to @njzjz! 🎉
What's Changed
- use
cibuildwheel
to build linux wheels by @njzjz in #2800 - Merge setup.cfg into pyproject.toml by @janosh in #2858
- del class AtomicFile, _maketemp(), ask_yesno() by @janosh in #2860
- fix reduced formula in Ion by @yang-ruoxi in #2864
- Prepare release 2023.2.28 by @janosh in #2867
Full Changelog: v2023.2.22...v2023.2.28
What's Changed
- use
cibuildwheel
to build linux wheels by @njzjz in #2800 - Merge setup.cfg into pyproject.toml by @janosh in #2858
- del class AtomicFile, _maketemp(), ask_yesno() by @janosh in #2860
- fix reduced formula in Ion by @yang-ruoxi in #2864
- Prepare release 2023.2.28 by @janosh in #2867
Full Changelog: v2023.2.22...v2023.2.28
v2023.2.22
What's Changed
- Fix pre-commit.ci isort error by @janosh in #2825
- Changes to Q-Chem IO to allow CDFT and coupling calculations by @espottesmith in #2674
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #2834
- Add inplace flag to select whether to adjust entries in place by @peikai in #2841
- Default
check_stable
toFalse
inPatchedPhaseDiagram.get_decomp_and_e_above_hull()
for speed by @janosh in #2842 - Document difference between Composition.get_el_amt_dict() and Composition.as_dict() by @janosh in #2846
- Manually update OPTIMADE database aliases and add option to refresh on init by @ml-evs in #2848
- Add Ruff linter by @janosh in #2847
- Fix auto-fixable pydocstyle errors through ruff by @janosh in #2850
- Fix OPTIMADE client generated filters and URLs by @ml-evs in #2853
- Run pyupgrade and flake8-simplify through ruff by @janosh in #2851
- Fix typo in OPTIMADE client: remove quotes in response fields by @ml-evs in #2856
- Ruff c4+ruf rules by @janosh in #2854
- Add
python-version
3.11 to GH action matrix strategy by @janosh in #2714 - 2023.2.22 release by @janosh in #2857
Full Changelog: v2023.1.30...v2023.2.22
v2023.1.30
Update docs
v2023.1.20
- Passthrough kwargs support for Structure.from_file and Structure.from_str
- Allow the
frac_tolerance
to be specified for rounding coordinates in CifParser. - PR #2803 from @amkrajewski add_weightbasedfunctions
v2023.1.9
What's Changed
- Fix failing piezo tests by @janosh in #2729
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #2722
- Document rare structure dependence of MaterialsProjectCompatibility corrections by @janosh in #2731
- Markdown readme by @janosh in #2733
- Fix extremum_icohpvalue() for ICOBILIST.lobster files by @naik-aakash in #2734
- use
build
to build packages by @njzjz in #2735 - Sunset module
pymatgen/util/serialization.py
by @janosh in #2736 - Fix lobsterout.get_doc() typo by @naik-aakash in #2737
- {ADMIN,CONTRIBUTING,LICENSE}.{rst->md} by @janosh in #2738
- rm
MANIFEST.in
by @janosh in #2739 - Resurrect
requirements{,optional}.txt
by @janosh in #2741 - Enable
dependabot
forpip
by @janosh in #2742 - Fix loose endpoints in
NEBPathfinder.string_relax()
by @janosh in #2740 - QChem: add CMIRS solvent model support by @rkingsbury in #2215
- Added missing keyword from LOBSTER 4.1 to lobsterin generation class by @naik-aakash in #2764
- Fix CI by @janosh in #2767
- Cython linting by @janosh in #2769
- Add
setup.py
project_urls
by @janosh in #2771 - Move VolumetricData to io/common and merge cube support by @nwinner in #2667
- Fix typo in Poscar get_string by @dgaines2 in #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 #2762
- Fix lobster out doc by @naik-aakash in #2775
- BUG FIX for merged pull request #2762 by @MichaelWolloch in #2776
- Colorbar label for PDPlotter by @ab5424 in #2773
- Added methods to compute and compare DOS fingerprints by @naik-aakash in #2772
- Fix
coord_list_mapping_pbc()
by @janosh in #2782 - [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #2789
- Cp2k 2.0 by @nwinner in #2672
- One attempt to fix ChemEnv error in tests by @JaGeo in #2792
- Prefer generator over list comprehension where equivalent by @janosh in #2793
- Added a missing multi element POTCAR file by @MichaelWolloch in #2796
isort
auto insert__future__
annotations import by @janosh in #2797- Release v2023.1.9 by @janosh in #2798
New Contributors
Full Changelog: v2022.11.7...v2023.1.9
v2022.11.7
What's Changed
- Fix release workflow by @janosh in #2717
- Parsing the Fock matrix and eigenvalues from the QChem output file by @sudarshanv01 in #2562
- Add
copy()
methods toComputedEntry
andComputedStructureEntry
by @janosh in #2719 - Fix tensor mapping by @utf in #2720
- Raise ValueError in SpacegroupAnalyzer.get_symmetrized_structure() if spglib returns no symmetries by @janosh in #2724
- Release v2022.11.7 by @janosh in #2726
- VaspInputSet couldn't write cif structures by @JiQi535 in #2721
- Fix release CI workflow by @janosh in #2728
- Do not introduce zero magmoms in SpacegroupAnalyzer by @lbluque in #2727
New Contributors
- @sudarshanv01 made their first contribution in #2562
- @JiQi535 made their first contribution in #2721
Full Changelog: v2022.11.1...v2022.11.7
v2022.11.1
- Order of kwargs
fmt
andfilename
inStructure.to()
swapped for ease of use (note: this can break codes that do not use these options as kwargs). - @yuzie007 Parse "Atomic configuration" in POTCAR (52 and 54). Useful for estimating a reasonable NBANDS value.
- EnumerateStructureTransformation now supports
m3gnet_relax
orm3gnet_static
options.