From 44bf38318f1ff4265385eb6587bb713780732ff7 Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Tue, 3 Oct 2023 16:15:35 -0700 Subject: [PATCH] v2023.10.3 --- .pre-commit-config.yaml | 4 +++- CHANGES.md | 32 ++++++++++++++++++++++++++++++++ docs/CHANGES.md | 32 ++++++++++++++++++++++++++++++++ setup.py | 2 +- 4 files changed, 68 insertions(+), 2 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 0a32a6cccc5..6d53ba5a872 100644 --- a/.pre-commit-config.yaml +++ b/.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, "--"] diff --git a/CHANGES.md b/CHANGES.md index 9b18425d02e..ce06d4d19ce 100644 --- a/CHANGES.md +++ b/CHANGES.md @@ -6,6 +6,38 @@ nav_order: 4 # Changelog +## v2023.10.3 + +### ๐Ÿ› 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 + +### ๐Ÿ›  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 + +### ๐Ÿงน 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 + +### ๐Ÿฅ 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. diff --git a/docs/CHANGES.md b/docs/CHANGES.md index 37ee6a3112f..8b8ba183a71 100644 --- a/docs/CHANGES.md +++ b/docs/CHANGES.md @@ -6,6 +6,38 @@ nav_order: 4 # Changelog +## v2023.10.3 + +### ๐Ÿ› 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 + +### ๐Ÿ›  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 + +### ๐Ÿงน 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 + +### ๐Ÿฅ 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. diff --git a/setup.py b/setup.py index 937fbb97456..570fb363246 100644 --- a/setup.py +++ b/setup.py @@ -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",