From cf091c59de3eeb1cea0aefefb59f41f2082ae11f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Se=C3=A1n=20Kavanagh?= <51478689+kavanase@users.noreply.github.com> Date: Sat, 9 May 2026 22:14:47 -0400 Subject: [PATCH 1/5] Update import --- src/pyrho/charge_density.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/pyrho/charge_density.py b/src/pyrho/charge_density.py index 37b8e3e..6d8e6a8 100644 --- a/src/pyrho/charge_density.py +++ b/src/pyrho/charge_density.py @@ -11,7 +11,7 @@ import numpy.typing as npt from monty.dev import deprecated from monty.json import MSONable -from pymatgen.analysis.structure_matcher import ElementComparator, StructureMatcher +from pymatgen.core.structure_matcher import ElementComparator, StructureMatcher from pymatgen.core.lattice import Lattice from pymatgen.io.vasp import Chgcar, Poscar, VolumetricData From cbefa1e63b980e58925848f6a880fc1870fd7fb9 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Se=C3=A1n=20Kavanagh?= <51478689+kavanase@users.noreply.github.com> Date: Sat, 9 May 2026 22:17:43 -0400 Subject: [PATCH 2/5] Update pyproject.toml --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 45ef1fb..8cad145 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -16,7 +16,7 @@ classifiers = [ ] authors = [{name = "Jimmy-Xuan Shen", email = "jmmshn@gmail.com"}] dependencies = [ - 'pymatgen>=2023.9.21', + 'pymatgen-core>=2026.4.7', ] description = "Tools for re-griding periodic volumetric quantum chemistry data for machine-learning purposes." From 54a2e72d40303e0de63936096ad326bc710c8038 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Se=C3=A1n=20Kavanagh?= <51478689+kavanase@users.noreply.github.com> Date: Sat, 9 May 2026 22:19:09 -0400 Subject: [PATCH 3/5] Update Python version matrix in testing workflow Removed Python 3.10 from the testing matrix. --- .github/workflows/testing.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml index d8e79f2..a57102a 100644 --- a/.github/workflows/testing.yml +++ b/.github/workflows/testing.yml @@ -31,7 +31,7 @@ jobs: runs-on: ubuntu-latest strategy: matrix: - python-version: ["3.10", "3.11", "3.12", "3.13"] + python-version: ["3.11", "3.12", "3.13"] steps: - uses: actions/checkout@v4 From e31640bd8ed25e105e19e9f9a377cdaa0151bb51 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Se=C3=A1n=20Kavanagh?= <51478689+kavanase@users.noreply.github.com> Date: Sat, 9 May 2026 22:19:35 -0400 Subject: [PATCH 4/5] Update Python version requirements in pyproject.toml --- pyproject.toml | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 8cad145..e62fa59 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -4,9 +4,7 @@ requires = ["setuptools >= 60", "setuptools-scm>=8.0", "wheel"] [project] classifiers = [ - "Programming Language :: Python :: 3.8", - "Programming Language :: Python :: 3.9", - "Programming Language :: Python :: 3.10", + "Programming Language :: Python", "Development Status :: 4 - Beta", "Intended Audience :: Science/Research", "Intended Audience :: Information Technology", @@ -25,7 +23,7 @@ keywords = ["machine-learning", "dft", "vasp", "volumetric", "pymatgen"] license = {text = "modified BSD"} name = "mp-pyrho" readme = "README.md" -requires-python = ">=3.9" +requires-python = ">=3.11" [tool.setuptools_scm] From 3aaf01d6b5b65a5609ed31545e32f116e8382019 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Se=C3=A1n=20Kavanagh?= <51478689+kavanase@users.noreply.github.com> Date: Sat, 9 May 2026 22:25:40 -0400 Subject: [PATCH 5/5] Linting --- src/pyrho/charge_density.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/pyrho/charge_density.py b/src/pyrho/charge_density.py index 6d8e6a8..700540e 100644 --- a/src/pyrho/charge_density.py +++ b/src/pyrho/charge_density.py @@ -11,8 +11,8 @@ import numpy.typing as npt from monty.dev import deprecated from monty.json import MSONable -from pymatgen.core.structure_matcher import ElementComparator, StructureMatcher from pymatgen.core.lattice import Lattice +from pymatgen.core.structure_matcher import ElementComparator, StructureMatcher from pymatgen.io.vasp import Chgcar, Poscar, VolumetricData from pyrho.pgrid import PGrid