Downloads in the 30 and 7 days to October 10, 2026. Refreshed weekly.
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Dependencies
- apbs-binary >=3.4.1.1
- geometric >=1.1
- numpy
- pdb2pqr >=3.7.1
- pyscf >=2.10.0
- ray >=2.50.1
- rdkit >=2025.3.5
- vdw-surfgen >=0.5.6
10 optional dependencies
-
cupy-cuda12x==13.6.0[gpu]extra == "gpu"
-
cutensor-cu12==2.0.2[gpu]extra == "gpu"
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gpu4pyscf-cuda12x==1.4.3[gpu]extra == "gpu"
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gpu4pyscf-libxc-cuda12x==0.5[gpu]extra == "gpu"
-
myst-parser<2.0[docs]extra == "docs"
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pre-commit>=4.0[dev]extra == "dev"
-
pytest>=8.0[dev]extra == "dev"
-
pytest-cov>=5.0[dev]extra == "dev"
-
ruff>=0.11.0[dev]extra == "dev"
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sphinx<7.0[docs]extra == "docs"