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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Dependencies
- apsw >=3.45.0
- ase
- chemcoord
- e3x >=1.0.2
- fastapi
- flax >=0.12.1
- h5py >=3.8.0
- jax <0.11.2,>=0.10.0
- jax-md >=0.2.29
- jaxlib <0.11.2,>=0.10.0
- jaxtyping
- matplotlib >=3.5.0
- ml-dtypes
- numba >=0.61
- numpy
- optax
- orbax-checkpoint
- pandas
- patchworklib >=0.6.6
- pillow >=12.0.0
- pint
- plotnine >=0.15.1
- pymbar >=4.0
- pyyaml
- rich
- scipy
- tblite
- tqdm
- umap-learn >=0.5.12
- uvicorn
87 optional dependencies
-
argcomplete>=3.5.0[cli]extra == "cli"
-
asciichartpy>=1.5.25[plotting]extra == "plotting"
-
asv>=0.6.4[dev]extra == "dev"
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basis-set-exchange>=0.11[quantum]extra == "quantum"
-
chemcoord[chem]extra == "chem"
-
cmap>=0.3.0[plotting]extra == "plotting"
-
cmcrameri[viz]extra == "viz"
-
cupy-cuda12x<14,>=13.0.0[gpu-cuda12]extra == "gpu-cuda12"
-
cupy-cuda13x<14,>=13.0.0[gpu]extra == "gpu"
-
cupy-cuda13x<14,>=13.0.0[nl-gpu]extra == "nl-gpu"
-
cutensor-cu12>=2.0.0[gpu-cuda12]extra == "gpu-cuda12"
-
cutensor-cu13>=2.0.0[gpu]extra == "gpu"
-
dscribe[quantum]extra == "quantum"
-
e3x[ml]extra == "ml"
-
fastparquet<2026[data]extra == "data"
-
geometric>=1.1.0[quantum]extra == "quantum"
-
gpu4pyscf-cuda12x[quantum-gpu-cuda12]extra == "quantum-gpu-cuda12"
-
gpu4pyscf-cuda13x[quantum-gpu]extra == "quantum-gpu"
-
gpu4pyscf-libxc-cuda12x[quantum-gpu-cuda12]extra == "quantum-gpu-cuda12"
-
gpu4pyscf-libxc-cuda13x[quantum-gpu]extra == "quantum-gpu"
-
griddataformats[md]extra == "md"
-
hydra-core>=1.3.0[experiments]extra == "experiments"
-
hydra-optuna-sweeper>=1.2.0[experiments]extra == "experiments"
-
ipykernel>=6.30.1[dev]extra == "dev"
-
ipykernel[notebooks]extra == "notebooks"
-
ipython[notebooks]extra == "notebooks"
-
ipywidgets[notebooks]extra == "notebooks"
-
jax>=0.9.0[gpu-cuda12]extra == "gpu-cuda12"
-
jax[gpu]extra == "gpu"
-
jax-pme>=0.1.0[jax-pme-solver]extra == "jax-pme-solver"
-
jupyter-client[notebooks]extra == "notebooks"
-
jupyter-core[notebooks]extra == "notebooks"
-
karml[all]extra == "all"
-
karml[quantum-gpu-cuda12]extra == "quantum-gpu-cuda12"
-
karml[quantum-gpu]extra == "quantum-gpu"
-
karml[all-cuda13]extra == "all-cuda13"
-
karml[all-cuda12]extra == "all-cuda12"
-
karml[all-cpu]extra == "all-cpu"
-
lovely-jax[ml]extra == "ml"
-
mda-xdrlib[md]extra == "md"
-
mda-xdrlib[md-cpu]extra == "md-cpu"
-
mdanalysis[md-cpu]extra == "md-cpu"
-
mdanalysis[md]extra == "md"
-
metatomic-ase>=0.1.1[metatomic]extra == "metatomic"
-
metatomic-torch>=0.1.12[metatomic]extra == "metatomic"
-
metatrain>=2026.4[metatomic]extra == "metatomic"
-
mkdocs<2.0,>=1.6[dev]extra == "dev"
-
mkdocs-material>=9.7[dev]extra == "dev"
-
mkdocstrings>=0.30[dev]extra == "dev"
-
mmtf-python[md]extra == "md"
-
molzip[chem]extra == "chem"
-
mpi4py[gpu-cuda12]extra == "gpu-cuda12"
-
mpi4py[charmm-interface]extra == "charmm-interface"
-
mpi4py[gpu]extra == "gpu"
-
mpi4py[scafacos-interface]extra == "scafacos-interface"
-
mrcfile[md]extra == "md"
-
nbformat[notebooks]extra == "notebooks"
-
nvalchemi-toolkit-ops[nvalchemiops-pme]extra == "nvalchemiops-pme"
-
nvidia-cudnn-cu13>=9.10.1[gpu]extra == "gpu"
-
omegaconf>=2.3.0[experiments]extra == "experiments"
-
patchworklib>=0.6.0[viz]extra == "viz"
-
plotly[viz]extra == "viz"
-
plotnine[viz]extra == "viz"
-
polars[data]extra == "data"
-
polars[plotting]extra == "plotting"
-
pubchempy[chem]extra == "chem"
-
py3dmol[viz]extra == "viz"
-
pyarrow[data]extra == "data"
-
pymbar>=4.0[mbar]extra == "mbar"
-
pyscf>=2.8.0[quantum]extra == "quantum"
-
pyscf-dispersion>=1.3.0[quantum]sys_platform == "linux" and extra == "quantum"
-
pytest>=6.1.2[dev]extra == "dev"
-
pytest-cov>=4.1[dev]extra == "dev"
-
pyxtal[chem]extra == "chem"
-
reportlab>=4.0[dev]extra == "dev"
-
ruff>=0.15[dev]extra == "dev"
-
scienceplots[viz]extra == "viz"
-
seaborn[viz]extra == "viz"
-
sphynx>=0.0.3[chem]extra == "chem"
-
tblite[quantum-crosscheck]extra == "quantum-crosscheck"
-
upet>=0.3.0[metatomic]extra == "metatomic"
-
vesin>=0.6.1[nl-validation]extra == "nl-validation"
-
vesin>=0.6.1[md-cpu]extra == "md-cpu"
-
vesin>=0.6.1[md]extra == "md"
-
vesin>=0.6.1[nl-gpu]extra == "nl-gpu"
-
vulture>=2.16[dev]extra == "dev"
-
wandb>=0.15.0[experiments]extra == "experiments"