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
- array-api-compat
- dargs >=0.4.7
- einops
- h5py
-
importlib-metadata
>=1.4
python_version < "3.8"
- lmdb
- mendeleev
- ml-dtypes
- msgpack
- numpy >=1.21
- packaging
- pyyaml
- scipy
- typing-extensions >=4.0.0
- wcmatch
62 optional dependencies
-
array-api-strict>=2.2[test]python_version >= "3.9" and extra == "test"
-
ase[docs]extra == "docs"
-
ase>=3.23.0[test]extra == "test"
-
ase[dpa-adapt]extra == "dpa-adapt"
-
breathe[docs]extra == "docs"
-
dargs>=0.3.4[docs]extra == "docs"
-
deepmodeling-sphinx>=0.3.0[docs]extra == "docs"
-
dpdata[dpa-adapt]extra == "dpa-adapt"
-
dpdata>=0.2.7[test]extra == "test"
-
dpgui[gui]extra == "gui"
-
dpgui[test]extra == "test"
-
e3nn>=0.5.9[torch]extra == "torch"
-
e3nn[dpa-adapt]extra == "dpa-adapt"
-
exhale>=0.3.7[docs]extra == "docs"
-
flax>=0.10.0[jax]python_version >= "3.10" and extra == "jax"
-
h5py!=3.11.0,>=3.6.0[gpu]platform_system == "Linux" and platform_machine == "aarch64" and extra == "gpu"
-
h5py!=3.11.0,>=3.6.0[cpu]platform_system == "Linux" and platform_machine == "aarch64" and extra == "cpu"
-
horovod[mpi]extra == "mpi"
-
ipi[ipi]extra == "ipi"
-
jax>=0.4.33[jax]python_version >= "3.10" and extra == "jax"
-
lammps~=2025.7.22.2.0[lmp]extra == "lmp"
-
mpi4py[mpi]extra == "mpi"
-
myst-nb>=1.4.0[docs]extra == "docs"
-
myst-parser>=5.1.0[docs]extra == "docs"
-
numpydoc[docs]extra == "docs"
-
nvalchemi-toolkit[nvalchemi]python_version >= "3.11" and python_version < "3.14" and platform_system == "Linux" and extra == "nvalchemi"
-
nvalchemi-toolkit[test]python_version >= "3.11" and python_version < "3.14" and platform_system == "Linux" and extra == "test"
-
nvalchemi-toolkit-ops>=0.3.1[torch]python_version >= "3.11" and platform_system == "Linux" and extra == "torch"
-
nvidia-cublas-cu12[cu12]extra == "cu12"
-
nvidia-cuda-nvcc-cu12[cu12]extra == "cu12"
-
nvidia-cuda-runtime-cu12[cu12]extra == "cu12"
-
nvidia-cudnn-cu12[cu12]extra == "cu12"
-
nvidia-cufft-cu12[cu12]extra == "cu12"
-
nvidia-curand-cu12[cu12]extra == "cu12"
-
nvidia-cusolver-cu12[cu12]extra == "cu12"
-
nvidia-cusparse-cu12[cu12]extra == "cu12"
-
orbax-checkpoint[jax]python_version >= "3.10" and extra == "jax"
-
pygments-lammps[docs]extra == "docs"
-
pytest[test]extra == "test"
-
pytest-cov[test]extra == "test"
-
pytest-split[test]extra == "test"
-
pytest-sugar[test]extra == "test"
-
pytest-timeout[test]extra == "test"
-
rdkit[dpa-adapt]extra == "dpa-adapt"
-
scikit-learn[test]extra == "test"
-
scikit-learn[dpa-adapt]extra == "dpa-adapt"
-
sphinx>=8[docs]extra == "docs"
-
sphinx-argparse<0.5.0[docs]extra == "docs"
-
sphinx-autoapi<4,>=3.0.0[docs]extra == "docs"
-
sphinx-book-theme[docs]extra == "docs"
-
sphinx-design[docs]extra == "docs"
-
sphinx-remove-toctrees[docs]extra == "docs"
-
sphinxcontrib-bibtex[docs]extra == "docs"
-
sphinxcontrib-moderncmakedomain[docs]extra == "docs"
-
sphinxcontrib-programoutput[docs]extra == "docs"
-
tensorflow[cpu](platform_machine == "aarch64" or (platform_machine == "arm64" and platform_system == "Darwin")) and extra == "cpu"
-
tensorflow[gpu]extra == "gpu"
-
tensorflow-cpu[cpu]platform_machine != "aarch64" and (platform_machine != "arm64" or platform_system != "Darwin") and extra == "cpu"
-
tensorflow-metal[gpu]platform_machine == "arm64" and platform_system == "Darwin" and extra == "gpu"
-
torch[dpa-adapt]extra == "dpa-adapt"
-
torch>=2.1.0[torch]extra == "torch"
-
vesin[torch]extra == "torch"
Used By
- ion-csp 618/mo
- deepmd-gnn 541/mo
- dpdata-qdpi 120/mo
- amp-flow 73/mo