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 >=3.26.0
- autograd
- biopython
- click
- dask
- distributed
- fairchem-core
- h5py
- jinja2
- kaleido
- natsort
- numpy <2.5,>=2.0
- pandas
- plotly >=6.1.1
- psutil
- pydmf >=1.2
- pymsym <0.4,>=0.3.5
- pyparsing
- pyyaml
- rmsd
- scikit-learn
- scipy
- sympy
- torch <2.14,>=2.8
37 optional dependencies
-
aimnet>=0.2.0[aimnet]extra == "aimnet"
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ase>=3.26.0[ci]extra == "ci"
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autograd[ci]extra == "ci"
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basis-set-exchange>=0.11[dft]extra == "dft"
-
biopython[ci]extra == "ci"
-
click[ci]extra == "ci"
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cupy-cuda12x!=13.4.0,>=13.0[dft](sys_platform == "linux" and platform_machine == "x86_64") and extra == "dft"
-
dask[ci]extra == "ci"
-
distributed[ci]extra == "ci"
-
furo>=2024.0[docs]extra == "docs"
-
gpu4pyscf-cuda12x>=1.7.0[dft](sys_platform == "linux" and platform_machine == "x86_64") and extra == "dft"
-
h5py[ci]extra == "ci"
-
ipywidgets[dev]extra == "dev"
-
ipywidgets[ci]extra == "ci"
-
jinja2[ci]extra == "ci"
-
mcp<2,>=1.29[mcp]extra == "mcp"
-
myst-parser>=2.0[docs]extra == "docs"
-
natsort[ci]extra == "ci"
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numpy<2.5,>=2.0[ci]extra == "ci"
-
orb-models>=0.7.0[orb]python_version >= "3.12" and extra == "orb"
-
pandas[ci]extra == "ci"
-
plotly[ci]extra == "ci"
-
psutil[ci]extra == "ci"
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pyscf>=2.13.0[dft]extra == "dft"
-
pytest[dev]extra == "dev"
-
pytest[ci]extra == "ci"
-
pytest-cov[dev]extra == "dev"
-
pytest-cov[ci]extra == "ci"
-
pytest-timeout[dev]extra == "dev"
-
pyyaml[ci]extra == "ci"
-
scikit-learn[ci]extra == "ci"
-
scipy[ci]extra == "ci"
-
sphinx>=7.0[docs]extra == "docs"
-
sphinx-autobuild>=2024.0[docs]extra == "docs"
-
sphinx-copybutton>=0.5[docs]extra == "docs"
-
sympy[ci]extra == "ci"
-
torch<2.14,>=2.8[ci]extra == "ci"