Downloads in the 30 and 7 days to October 10, 2026. Refreshed weekly.
Package Information
No reported malware or high/critical advisories · Details
The current version has no OSV.dev malware reports and no critical or high-severity vulnerabilities.
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Dependencies
- ase ==3.24.0
- basis-set-exchange ==0.11
- click ==8.1.8
- contextlib2 >=21.6.0
- dictdiffer ==0.9.0
- filelock
- image >=1.5.33
- ipython >=8.12.3
- joblib ==1.4.2
- lockfile >=0.12.2
- matplotlib >=3.10.1
- networkx ==3.4.2
- numpy ~=1.26.4
- openpyxl ==3.1.5
- pandas ==2.2.3
- pillow >=12.1.1
- pymatgen ==2025.10.7
- pytest ==8.3.4
- pytest-mock >=3.14.0
- pyyaml
- rdkit ==2025.3.3
- requests >=2.32.3
- ruamel-yaml >=0.18.16
- scikit-learn >=1.6.1
- scipy ==1.15.2
- spyrmsd >=0.8.0
- tenacity >=9.1.2
- tomlkit ==0.13.2
- types-pyyaml
19 optional dependencies
-
black==26.1.0[dev]extra == "dev"
-
coverage[test]extra == "test"
-
doc8[docs]extra == "docs"
-
flake8[dev]extra == "dev"
-
gitchangelog[dev]extra == "dev"
-
isort==7.0.0[dev]extra == "dev"
-
myst-parser[docs]extra == "docs"
-
pipreqs[dev]extra == "dev"
-
pre-commit>=3.6.0[dev]extra == "dev"
-
pytest[test]extra == "test"
-
pytest-cov[test]extra == "test"
-
pytest-mock[test]extra == "test"
-
rstcheck[docs]extra == "docs"
-
rstfmt[docs]extra == "docs"
-
ruff==0.15.22[dev]extra == "dev"
-
sphinx[docs]extra == "docs"
-
sphinx-autodoc-typehints[docs]extra == "docs"
-
sphinx-rtd-theme[docs]extra == "docs"
-
types-pyyaml[dev]extra == "dev"