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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- No releases in 300 days despite active commits
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Dependencies
- array-api-compat
- dargs >=0.4.7
- h5py
-
importlib-metadata
>=1.4
python_version < "3.8"
- mendeleev
- ml-dtypes
- numpy >=1.21
- packaging
- pyyaml
- scipy
-
typing-extensions
python_version < "3.8"
- wcmatch
56 optional dependencies
-
array-api-strict!=2.1.1,>=2[test]python_version >= "3.9" and extra == "test"
-
ase>=3.23.0[test]extra == "test"
-
ase[docs]extra == "docs"
-
breathe[docs]extra == "docs"
-
dargs>=0.3.4[docs]extra == "docs"
-
deepmodeling-sphinx>=0.3.0[docs]extra == "docs"
-
dpdata>=0.2.7[test]extra == "test"
-
dpgui[gui]extra == "gui"
-
dpgui[test]extra == "test"
-
exhale>=0.3.7[docs]extra == "docs"
-
flax>=0.10.0[jax]python_version >= "3.10" and extra == "jax"
-
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"
-
mpich[torch]extra == "torch"
-
myst-nb>=1.0.0[docs]extra == "docs"
-
myst-parser>=0.19.2[docs]extra == "docs"
-
numpydoc[docs]extra == "docs"
-
nvidia-cublas-cu11[cu11]extra == "cu11"
-
nvidia-cublas-cu12[cu12]extra == "cu12"
-
nvidia-cuda-nvcc-cu11[cu11]extra == "cu11"
-
nvidia-cuda-nvcc-cu12[cu12]extra == "cu12"
-
nvidia-cuda-runtime-cu11[cu11]extra == "cu11"
-
nvidia-cuda-runtime-cu12[cu12]extra == "cu12"
-
nvidia-cudnn-cu11<9[cu11]extra == "cu11"
-
nvidia-cudnn-cu12[cu12]extra == "cu12"
-
nvidia-cufft-cu11[cu11]extra == "cu11"
-
nvidia-cufft-cu12[cu12]extra == "cu12"
-
nvidia-curand-cu11[cu11]extra == "cu11"
-
nvidia-curand-cu12[cu12]extra == "cu12"
-
nvidia-cusolver-cu11[cu11]extra == "cu11"
-
nvidia-cusolver-cu12[cu12]extra == "cu12"
-
nvidia-cusparse-cu11[cu11]extra == "cu11"
-
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"
-
sphinx>=3.1.1[docs]extra == "docs"
-
sphinx-argparse<0.5.0[docs]extra == "docs"
-
sphinx-autoapi>=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==2.14.1[gpu]extra == "gpu"
-
tensorflow==2.14.1[cpu](platform_machine == "aarch64" or (platform_machine == "arm64" and platform_system == "Darwin")) and extra == "cpu"
-
tensorflow-cpu==2.14.1[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==2.3.1.*[torch]extra == "torch"