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 to False in PatchedPhaseDiagram.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 for pip 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

• @njzjz made their first contribution in #2735

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 to ComputedEntry and ComputedStructureEntry 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 and filename in Structure.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 or m3gnet_static options.

v2022.10.22

• Allow env settings to override .pmgrc.yaml (@janosh)
• Add EntryLike type (@janosh)
• Update spglib to 2.0+.