Downloads in the 30 and 7 days to October 10, 2026. Refreshed weekly.
Package Information
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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
-
atomate2
==0.0.21
python_version < "3.11"
-
f90wrap
==0.2.16
python_version < "3.12"
- hiphive
-
numpy
<2
python_version < "3.12"
- pymatgen >=2024.11.13
-
quippy-ase
==0.9.14
python_version < "3.12"
- torch
- typing
46 optional dependencies
-
ase>=3.24.0[strict-base]extra == "strict-base"
-
atomate2==0.0.21[strict-base]python_version < "3.11" and extra == "strict-base"
-
autodoc-pydantic==2.2.0[docs]extra == "docs"
-
calorine==3.3[strict-nep]python_version >= "3.12" and extra == "strict-nep"
-
dgl<=2.2.0[strict-matgl]sys_platform != "linux" and extra == "strict-matgl"
-
fireworks==2.0.4[workflow-managers]extra == "workflow-managers"
-
hiphive==1.4[strict-base]python_version < "3.12" and extra == "strict-base"
-
ipython[docs]extra == "docs"
-
jobflow-remote==1.0.1[workflow-managers]extra == "workflow-managers"
-
jsonschema[docs]extra == "docs"
-
mace-torch==0.3.14[strict-mace]python_version < "3.11" and extra == "strict-mace"
-
matgl==1.3.0[strict-matgl]python_version < "3.11" and extra == "strict-matgl"
-
myst-nb==1.4.0[docs]extra == "docs"
-
myst-parser==4.0.1[docs]extra == "docs"
-
nbconvert==7.17.1[docs]extra == "docs"
-
nbmake[tests]extra == "tests"
-
nequip==0.19.0[strict-nequip]python_version >= "3.11" and extra == "strict-nequip"
-
numpy<2[strict-nequip]python_version < "3.12" and extra == "strict-nequip"
-
numpy<2[strict-matgl]python_version < "3.12" and extra == "strict-matgl"
-
numpy<2[strict-mace]python_version < "3.12" and extra == "strict-mace"
-
numpy<2[strict-base]python_version < "3.12" and extra == "strict-base"
-
numpy==1.26.4[pacemaker]extra == "pacemaker"
-
numpydoc==1.10.0[docs]extra == "docs"
-
pandas>=2.2[pacemaker]extra == "pacemaker"
-
pre-commit>=2.12.1[tests]extra == "tests"
-
psutil[pacemaker]extra == "pacemaker"
-
pyfhiaims[aims]python_version < "3.12" and extra == "aims"
-
pytest[tests]extra == "tests"
-
pytest-cov[tests]extra == "tests"
-
pytest-mock[tests]extra == "tests"
-
pytest-split[tests]extra == "tests"
-
quippy-ase==0.9.14[strict-base]python_version < "3.12" and extra == "strict-base"
-
ruamel-yaml[pacemaker]extra == "pacemaker"
-
scikit-learn==1.5.0[pacemaker]extra == "pacemaker"
-
scipy<=1.17.1[strict-base]extra == "strict-base"
-
scipy[pacemaker]extra == "pacemaker"
-
sphinx==8.1.3[docs]extra == "docs"
-
sphinx-book-theme==1.1.0[docs]extra == "docs"
-
sphinx-copybutton==0.5.2[docs]extra == "docs"
-
sphinx-design==0.6.1[docs]extra == "docs"
-
sphinxcontrib-mermaid[docs]extra == "docs"
-
torch==2.13.0[strict-matgl]python_version >= "3.11" and extra == "strict-matgl"
-
torch[strict-base]extra == "strict-base"
-
torchdata==0.8.0[strict-matgl]python_version >= "3.11" and extra == "strict-matgl"
-
types-setuptools[tests]extra == "tests"
-
typing[strict-base]extra == "strict-base"