diff --git a/docs/CHANGES.md b/docs/CHANGES.md index 3e4cf332e0d..d44cb7b24ae 100644 --- a/docs/CHANGES.md +++ b/docs/CHANGES.md @@ -6,6 +6,73 @@ nav_order: 4 # Changelog +## v2024.1.26 + +### ๐Ÿ› Bug Fixes + +* Fix label propagation in `Symmetry.from_spacegroup` by @stefsmeets in https://github.com/materialsproject/pymatgen/pull/3527 +* Bug fix: SpectrumPlotter.add_spectra by @minhsueh in https://github.com/materialsproject/pymatgen/pull/3529 +* Fix bug in SQSTransformation by @esoteric-ephemera in https://github.com/materialsproject/pymatgen/pull/3541 +* Fix failing CI due to broken BoltzTraP2 install by @janosh in https://github.com/materialsproject/pymatgen/pull/3543 +* Enforce `zval` to be an integer to avoid improper syntax in `.cri` file by @wladerer in https://github.com/materialsproject/pymatgen/pull/3502 +* Fix MaterialsProjectCompatibility run type handling for GGA+U by @rkingsbury in https://github.com/materialsproject/pymatgen/pull/3540 +* Accept `Path` objects as `filename` in `IStructure.to()` by @janosh in https://github.com/materialsproject/pymatgen/pull/3553 +* Retain `Structure.properties` in `structure_from_abivars()`/`structure_to_abivars()` round trip by @janosh in https://github.com/materialsproject/pymatgen/pull/3552 +* Support `magmoms` in `get_phonopy_structure()` by @tomdemeyere in https://github.com/materialsproject/pymatgen/pull/3555 +* Fix `ValueError: Invalid fmt` with `Structure.to(fmt='yml')` by @janosh in https://github.com/materialsproject/pymatgen/pull/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 https://github.com/materialsproject/pymatgen/pull/3542 +* Deprecate `Structure.ntypesp` replaced by `Structure.n_elems` by @janosh in https://github.com/materialsproject/pymatgen/pull/3562 +* Ruff fixes by @janosh in https://github.com/materialsproject/pymatgen/pull/3564 +* Fix highly-nested parens when formula parsing in `Composition` by @janosh in https://github.com/materialsproject/pymatgen/pull/3569 +* Fix floating point imprecision error in ordering property of CollinearMagneticStructureAnalyzer by @kaueltzen in https://github.com/materialsproject/pymatgen/pull/3574 +* Support parsing of "final_energy" in Q-Chem 6.1.1 by @Andrew-S-Rosen in https://github.com/materialsproject/pymatgen/pull/3580 + +### ๐Ÿ›  Enhancements + +* Add GitHub Issue Templates by @DanielYang59 in https://github.com/materialsproject/pymatgen/pull/3528 +* Improve `PhononBandStructure.has_imaginary_gamma_freq()` by checking for negative freqs at all q-points close to Gamma by @janosh in https://github.com/materialsproject/pymatgen/pull/3530 +* Add default issue template labels by @DanielYang59 in https://github.com/materialsproject/pymatgen/pull/3531 +* Add functionality to read ASE *.traj file in Trajectory class method from_file() by @exenGT in https://github.com/materialsproject/pymatgen/pull/3422 +* Add `PhononDos.r2_score` method by @janosh in https://github.com/materialsproject/pymatgen/pull/3535 +* Add codespace container for reproducing issues by @DanielYang59 in https://github.com/materialsproject/pymatgen/pull/3537 +* Phonon convenience imports by @janosh in https://github.com/materialsproject/pymatgen/pull/3544 +* Add diffusive thermal conductivity model proposed by Agne et al. by @naik-aakash in https://github.com/materialsproject/pymatgen/pull/3546 +* Add flag `write_site_properties = False` in `CifWriter` for writing `Structure.site_properties` as `_atom_site_{prop}` by @Andrew-S-Rosen in https://github.com/materialsproject/pymatgen/pull/3550 +* Add `pymatgen.io.pwmat` module by @lhycms in https://github.com/materialsproject/pymatgen/pull/3512 +* Lazy import `pandas` in `Structure.as_dataframe()` to improve startup speed by @janosh in https://github.com/materialsproject/pymatgen/pull/3568 +* Return `self` in `SiteCollection` spin/oxi state add/remove methods by @janosh in https://github.com/materialsproject/pymatgen/pull/3573 +* Added threshold_ordering parameter to CollinearMagneticStructureAnalyzer in addition to PR #3574 by @kaueltzen in https://github.com/materialsproject/pymatgen/pull/3577 + +### ๐Ÿงน House-Keeping + +* Pass file IO modes as kwarg by @janosh in https://github.com/materialsproject/pymatgen/pull/3560 +* Remove deprecated `(to|from|as|get)_string` methods by @janosh in https://github.com/materialsproject/pymatgen/pull/3561 + +### ๐Ÿงช Tests + +* Improve handling of Vasprun POTCAR search, expanded fake POTCAR library for VASP I/O tests by @esoteric-ephemera in https://github.com/materialsproject/pymatgen/pull/3491 +* Add test for `NEBAnalysis.get_plot()` by @janosh in https://github.com/materialsproject/pymatgen/pull/3570 +* `tests/io/aims` use `numpy.testing.assert_allclose` and `pytest.MonkeyPatch` by @janosh in https://github.com/materialsproject/pymatgen/pull/3575 + +### ๐Ÿ’ฅ Breaking Changes + +* Breaking: remove single-use `PolarizationLattice` which inherited from `Structure` (antipattern) by @janosh in https://github.com/materialsproject/pymatgen/pull/3585 + +### ๐Ÿคทโ€โ™‚๏ธ Other Changes + +* Standardise and update VASP input sets by @utf in https://github.com/materialsproject/pymatgen/pull/3484 + +## New Contributors + +* @DanielYang59 made their first contribution in https://github.com/materialsproject/pymatgen/pull/3528 +* @minhsueh made their first contribution in https://github.com/materialsproject/pymatgen/pull/3529 +* @exenGT made their first contribution in https://github.com/materialsproject/pymatgen/pull/3422 +* @wladerer made their first contribution in https://github.com/materialsproject/pymatgen/pull/3502 +* @tomdemeyere made their first contribution in https://github.com/materialsproject/pymatgen/pull/3555 +* @lhycms made their first contribution in https://github.com/materialsproject/pymatgen/pull/3512 + +**Full Changelog**: https://github.com/materialsproject/pymatgen/compare/v2023.12.18...v2024.1.26 + ## v2023.12.18 ### ๐Ÿ› Bug Fixes diff --git a/setup.py b/setup.py index 92ed95910ba..f8fd050b4f7 100644 --- a/setup.py +++ b/setup.py @@ -25,7 +25,7 @@ setup( name="pymatgen", packages=find_namespace_packages(include=["pymatgen.*", "pymatgen.**.*", "cmd_line"]), - version="2023.12.18", + version="2024.1.26", python_requires=">=3.9", install_requires=[ "matplotlib>=1.5",