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 <2.0,>=1.80
- click <9.0,>=8.1
- dask
- distributed
- fairchem-core
- h5py
- jinja2
- kaleido
- natsort
- ninja
- numpy <2.5,>=2.0
- pandas
- parmed >=4.3.1
- plotly >=6.1.1
- psutil
- pymsym <0.4,>=0.3.5
- pyparsing
- pyyaml <7.0,>=6.0
- rmsd
- scikit-learn
- scipy
- sympy
- torch <2.14,>=2.8
17 optional dependencies
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aimnet>=0.2.0[aimnet]extra == "aimnet"
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basis-set-exchange>=0.11[dft]extra == "dft"
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cupy-cuda12x!=13.4.0,>=13.0[dft]platform_machine == "x86_64" and extra == "dft"
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furo>=2024.0[docs]extra == "docs"
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gpu4pyscf-cuda12x>=1.7.0[dft]platform_machine == "x86_64" and extra == "dft"
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ipywidgets[dev]extra == "dev"
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mcp<2,>=1.29[mcp]extra == "mcp"
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myst-parser>=2.0[docs]extra == "docs"
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openmm[openmm]extra == "openmm"
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orb-models>=0.7.0[orb]python_version >= "3.12" and extra == "orb"
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pdbfixer[pdbfixer]extra == "pdbfixer"
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pyscf>=2.13.0[dft]extra == "dft"
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pytest[dev]extra == "dev"
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pytest-cov[dev]extra == "dev"
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pytest-timeout[dev]extra == "dev"
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sphinx>=7.0[docs]extra == "docs"
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sphinx-copybutton>=0.5[docs]extra == "docs"