Skip to content

Refactor to only depend on pymatgen-core #133

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
jmmshn merged 5 commits into from
May 11, 2026
Merged

Refactor to only depend on pymatgen-core #133

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
5 commits
Select commit Hold shift + click to select a range
cf091c5
Update import
kavanase May 10, 2026
cbefa1e
Update pyproject.toml
kavanase May 10, 2026
54a2e72
Update Python version matrix in testing workflow
kavanase May 10, 2026
e31640b
Update Python version requirements in pyproject.toml
kavanase May 10, 2026
3aaf01d
Linting
kavanase May 10, 2026
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
2 changes: 1 addition & 1 deletion .github/workflows/testing.yml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down
8 changes: 3 additions & 5 deletions pyproject.toml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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",
Expand All @@ -16,7 +14,7 @@ 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."
Expand All @@ -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]

Expand Down
2 changes: 1 addition & 1 deletion src/pyrho/charge_density.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -11,8 +11,8 @@
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.lattice import Lattice
from pymatgen.core.structure_matcher import ElementComparator, StructureMatcher
from pymatgen.io.vasp import Chgcar, Poscar, VolumetricData

from pyrho.pgrid import PGrid
Expand Down
Loading