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@janosh janosh released this 26 Jan 12:45
· 212 commits to master since this release
v2024.1.26
575f404

What's Changed

🐛 Bug Fixes

  • Fix label propagation in Symmetry.from_spacegroup by @stefsmeets in #3527
  • Bug fix: SpectrumPlotter.add_spectra by @minhsueh in #3529
  • Fix bug in SQSTransformation by @esoteric-ephemera in #3541
  • Fix failing CI due to broken BoltzTraP2 install by @janosh in #3543
  • Enforce zval to be an integer to avoid improper syntax in .cri file by @wladerer in #3502
  • Fix MaterialsProjectCompatibility run type handling for GGA+U by @rkingsbury in #3540
  • Accept Path objects as filename in IStructure.to() by @janosh in #3553
  • Retain Structure.properties in structure_from_abivars()/structure_to_abivars() round trip by @janosh in #3552
  • Support magmoms in get_phonopy_structure() by @tomdemeyere in #3555
  • Fix ValueError: Invalid fmt with Structure.to(fmt='yml') by @janosh in #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 #3542
  • Deprecate Structure.ntypesp replaced by Structure.n_elems by @janosh in #3562
  • Ruff fixes by @janosh in #3564
  • Fix highly-nested parens when formula parsing in Composition by @janosh in #3569
  • Fix floating point imprecision error in ordering property of CollinearMagneticStructureAnalyzer by @kaueltzen in #3574
  • Support parsing of "final_energy" in Q-Chem 6.1.1 by @Andrew-S-Rosen in #3580

🛠 Enhancements

  • Add GitHub Issue Templates by @DanielYang59 in #3528
  • Improve PhononBandStructure.has_imaginary_gamma_freq() by checking for negative freqs at all q-points close to Gamma by @janosh in #3530
  • Add default issue template labels by @DanielYang59 in #3531
  • Add functionality to read ASE *.traj file in Trajectory class method from_file() by @exenGT in #3422
  • Add PhononDos.r2_score method by @janosh in #3535
  • Add codespace container for reproducing issues by @DanielYang59 in #3537
  • Phonon convenience imports by @janosh in #3544
  • Add diffusive thermal conductivity model proposed by Agne et al. by @naik-aakash in #3546
  • Add flag write_site_properties = False in CifWriter for writing Structure.site_properties as _atom_site_{prop} by @Andrew-S-Rosen in #3550
  • Add pymatgen.io.pwmat module by @lhycms in #3512
  • Lazy import pandas in Structure.as_dataframe() to improve startup speed by @janosh in #3568
  • Return self in SiteCollection spin/oxi state add/remove methods by @janosh in #3573
  • Added threshold_ordering parameter to CollinearMagneticStructureAnalyzer in addition to PR #3574 by @kaueltzen in #3577

🧹 House-Keeping

🧪 Tests

  • Improve handling of Vasprun POTCAR search, expanded fake POTCAR library for VASP I/O tests by @esoteric-ephemera in #3491
  • Add test for NEBAnalysis.get_plot() by @janosh in #3570
  • tests/io/aims use numpy.testing.assert_allclose and pytest.MonkeyPatch by @janosh in #3575

💥 Breaking Changes

  • Breaking: remove single-use PolarizationLattice which inherited from Structure (antipattern) by @janosh in #3585

🤷‍♂️ Other Changes

  • Standardise and update VASP input sets by @utf in #3484

New Contributors

Full Changelog: v2023.12.18...v2024.1.26

Contributors

stefsmeets, utf, and 12 other contributors
Assets 2