v2023.10.3

Author: janosh

.pre-commit-config.yaml

@@ -55,7 +55,9 @@ repos:
     hooks:
       - id: markdownlint
         # MD013: line too long
+        # MD024: Multiple headings with the same content
         # MD033: no inline HTML
+        # MD034: Bare URL used
         # MD041: first line in a file should be a top-level heading
         # MD025: single title
-        args: [--disable, MD013, MD025, MD033, MD041, "--"]
+        args: [--disable, MD013, MD024, MD025, MD033, MD034, MD041, "--"]

CHANGES.md

@@ -6,6 +6,38 @@ nav_order: 4
 
 # Changelog
 
+## v2023.10.3
+
+### 🐛 Bug Fixes
+
+- Revert `openbabel.OBAlign()` in `molecule_matcher.py` to use positional args for `includeH`, `symmetry` by @janosh in https://github.com/materialsproject/pymatgen/pull/3353
+- Fix MPMD set bug by @MichaelWolloch in https://github.com/materialsproject/pymatgen/pull/3355
+- Fix `TestMPResterNewBasic` + `AseAtomsAdaptor` test errors and `TransformedStructure.from_snl` overwriting `hist` variable by @janosh in https://github.com/materialsproject/pymatgen/pull/3362
+- Fix `TypeError`: can only join an iterable with AECCAR in `VolumetricData.write_file` by @chiang-yuan in https://github.com/materialsproject/pymatgen/pull/3343
+
+### 🛠 Enhancements
+
+- Don't rely on `jsanitize` in `Atoms` <--> `Structure` object interconversion  by @Andrew-S-Rosen in https://github.com/materialsproject/pymatgen/pull/3359
+- Breaking: New method of POTCAR validation by @esoteric-ephemera in https://github.com/materialsproject/pymatgen/pull/3351
+- Add alias `.to_file()` for `.to()` method of structures and molecules by @QuantumChemist in https://github.com/materialsproject/pymatgen/pull/3356
+
+### 🧹 House-Keeping
+
+- Chargemol minor refactor by @janosh in https://github.com/materialsproject/pymatgen/pull/3357
+- Breaking typo fix: `Targe(tt->t)edPenaltiedAbundanceChemenvStrategy` by @janosh in https://github.com/materialsproject/pymatgen/pull/3360
+- Fix undiscovered tests by @janosh in https://github.com/materialsproject/pymatgen/pull/3369
+
+### 🏥 Package Health
+
+- Bump min `numpy` to v1.25.0 by @janosh in https://github.com/materialsproject/pymatgen/pull/3352
+
+## New Contributors
+
+- @esoteric-ephemera made their first contribution in https://github.com/materialsproject/pymatgen/pull/3351
+- @QuantumChemist made their first contribution in https://github.com/materialsproject/pymatgen/pull/3356
+
+**Full Changelog**: https://github.com/materialsproject/pymatgen/compare/v2023.9.25...v2023.10.3
+
 ## v2023.9.25
 
 - New basic MPRester implemented that supports the most common use cases without having to install mp-api. mp-api is no longer a dependency of pymatgen.

docs/CHANGES.md

@@ -28,7 +28,7 @@
         include=["pymatgen.*", "pymatgen.analysis.*", "pymatgen.io.*", "pymatgen.ext.*", "cmd_line"],
         exclude=["pymatgen.*.tests", "pymatgen.*.*.tests", "pymatgen.*.*.*.tests"],
     ),
-    version="2023.9.25",
+    version="2023.10.3",
     python_requires=">=3.9",
     install_requires=[
         "matplotlib>=1.5",