From 2982968a44d0ff65392057488aee4871210bc847 Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Fri, 31 May 2024 15:13:19 -0400 Subject: [PATCH] v2024.5.31 --- docs/CHANGES.md | 51 +++++++++++++++++++++++++++++++++++++++++++++++++ setup.py | 2 +- 2 files changed, 52 insertions(+), 1 deletion(-) diff --git a/docs/CHANGES.md b/docs/CHANGES.md index 699aa7dcf5c..d97ed7c644a 100644 --- a/docs/CHANGES.md +++ b/docs/CHANGES.md @@ -6,6 +6,57 @@ nav_order: 4 # Changelog +## 2024.5.31 + +### ๐Ÿ› Bug Fixes + +* Make `Beautifulsoup` optional by @ab5424 in https://github.com/materialsproject/pymatgen/pull/3774 +* Fix overlayed subplots in `BSPlotterProjected.get_projected_plots_dots()` by @janosh in https://github.com/materialsproject/pymatgen/pull/3798 +* Fix `_get_dipole_info` for DDEC6 `ChargemolAnalysis` and add test case by @JonathanSchmidt1 in https://github.com/materialsproject/pymatgen/pull/3801 +* `Cp2kOutput.parse_initial_structure()` use regex for line matching to allow arbitrary white space between Atom/Kind/Element/... by @janosh in https://github.com/materialsproject/pymatgen/pull/3810 +* Fix the minor document error in `POTCAR Setup`. by @hongyi-zhao in https://github.com/materialsproject/pymatgen/pull/3834 +* Use `isclose` over `==` for overlap position check in `SlabGenerator.get_slabs` by @DanielYang59 in https://github.com/materialsproject/pymatgen/pull/3825 +* [Deprecation] Replace `Element` property `is_rare_earth_metal` with `is_rare_earth` to include Y and Sc by @DanielYang59 in https://github.com/materialsproject/pymatgen/pull/3817 + +### ๐Ÿ›  Enhancements + +* Add `is_radioactive` property to Element class by @AntObi in https://github.com/materialsproject/pymatgen/pull/3804 +* Add a `from_ase_atoms()` method to `Structure` by @Andrew-S-Rosen in https://github.com/materialsproject/pymatgen/pull/3812 +* Adapt to the latest version of PWmat output file by @lhycms in https://github.com/materialsproject/pymatgen/pull/3823 +* Update VASP sets to transition atomate2 to use pymatgen input sets exclusively by @esoteric-ephemera in https://github.com/materialsproject/pymatgen/pull/3835 + +### ๐Ÿ“– Documentation + +* Imperative `get_...` method and `@property` doc strings by @janosh in https://github.com/materialsproject/pymatgen/pull/3802 +* Doc string standardization by @janosh in https://github.com/materialsproject/pymatgen/pull/3805 + +### ๐Ÿงน House-Keeping + +* Add types for `core.(molecular_orbitals|operations|sites|spectrum|tensor|xcfunc)` by @DanielYang59 in https://github.com/materialsproject/pymatgen/pull/3829 +* Move test structures out of `util` directory by @DanielYang59 in https://github.com/materialsproject/pymatgen/pull/3831 + +### ๐Ÿงช Tests + +* Improve type annotations for `core.(trajectory/units)` by @DanielYang59 in https://github.com/materialsproject/pymatgen/pull/3832 + +### ๐Ÿท๏ธ Type Hints + +* More type annotations by @janosh in https://github.com/materialsproject/pymatgen/pull/3800 +* Add types for `core.periodic_table/bonds/composition/ion/lattice/libxcfunc`, new type `MillerIndex` and fix Lattice hash by @DanielYang59 in https://github.com/materialsproject/pymatgen/pull/3814 +* Guard `TYPE_CHECKING` only imports by @DanielYang59 in https://github.com/materialsproject/pymatgen/pull/3827 +* Improve type annotations and comments for `io.cif` by @DanielYang59 in https://github.com/materialsproject/pymatgen/pull/3820 +* Improve type annotations for `core.structure` by @DanielYang59 in https://github.com/materialsproject/pymatgen/pull/3837 + +### ๐Ÿคทโ€โ™‚๏ธ Other Changes + +* mixing scheme: change default for verbose by @tschaume in https://github.com/materialsproject/pymatgen/pull/3806 +* `ruff` 0.4.3 auto-fixes by @janosh in https://github.com/materialsproject/pymatgen/pull/3808 +* Re-enable some useful `ruff` rules by @DanielYang59 in https://github.com/materialsproject/pymatgen/pull/3813 +* `pandas.read_csv`: replace deprecated `delim_whitespace=True` with `sep="\s+"` by @ab5424 in https://github.com/materialsproject/pymatgen/pull/3846 +* Improve unphysical (greater than 1) occupancy handling in `CifParser` and add missing site label `if not check_occu` by @DanielYang59 in https://github.com/materialsproject/pymatgen/pull/3819 + +**Full Changelog**: https://github.com/materialsproject/pymatgen/compare/v2024.5.1...v2024.5.31 + ## v2024.5.1 ### ๐Ÿ› Bug Fixes diff --git a/setup.py b/setup.py index ded1a838809..48df3317ded 100644 --- a/setup.py +++ b/setup.py @@ -25,7 +25,7 @@ setup( name="pymatgen", packages=find_namespace_packages(include=["pymatgen.*", "pymatgen.**.*"]), - version="2024.5.1", + version="2024.5.31", python_requires=">=3.9", install_requires=[ "matplotlib>=1.5",