numpy
scipy
pandas
matplotlib>=3.5.0
jax<0.11.2,>=0.10.0
jaxlib<0.11.2,>=0.10.0
jax-md>=0.2.29
flax>=0.12.1
optax
jaxtyping
orbax-checkpoint
ml-dtypes
ase
pyyaml
chemcoord
numba>=0.61
tqdm
rich
pint
h5py>=3.8.0
apsw>=3.45.0
e3x>=1.0.2
tblite
plotnine>=0.15.1
patchworklib>=0.6.6
pillow>=12.0.0
fastapi
uvicorn
pymbar>=4.0
umap-learn>=0.5.12

[all]
karml[charmm-interface,chem,data,experiments,gpu,md,ml,notebooks,plotting,quantum,quantum-gpu,viz]

[all-cpu]
karml[chem,data,experiments,md,md-cpu,ml,notebooks,plotting,quantum,viz]

[all-cuda12]
karml[chem,data,experiments,gpu-cuda12,md,ml,notebooks,plotting,quantum,quantum-gpu-cuda12,viz]

[all-cuda13]
karml[chem,data,experiments,gpu,md,ml,notebooks,plotting,quantum,quantum-gpu,viz]

[charmm-interface]
mpi4py

[chem]
chemcoord
pubchempy
pyxtal
molzip
sphynx>=0.0.3

[cli]
argcomplete>=3.5.0

[data]
polars
pyarrow
fastparquet<2026

[dev]
pytest>=6.1.2
pytest-cov>=4.1
ipykernel>=6.30.1
mkdocs<2.0,>=1.6
mkdocs-material>=9.7
mkdocstrings[python]>=0.30
reportlab>=4.0
ruff>=0.15
vulture>=2.16
asv>=0.6.4

[experiments]
wandb>=0.15.0
hydra-core>=1.3.0
omegaconf>=2.3.0
hydra-optuna-sweeper>=1.2.0

[gpu]
jax[cuda13]
nvidia-cudnn-cu13>=9.10.1
cupy-cuda13x<14,>=13.0.0
cutensor-cu13>=2.0.0
mpi4py

[gpu-cuda12]
jax[cuda12]>=0.9.0
cupy-cuda12x<14,>=13.0.0
cutensor-cu12>=2.0.0
mpi4py

[jax-pme-solver]
jax-pme>=0.1.0

[mbar]
pymbar>=4.0

[md]
vesin>=0.6.1
mdanalysis
mda-xdrlib
mmtf-python
griddataformats
mrcfile

[md-cpu]
vesin>=0.6.1
mdanalysis
mda-xdrlib

[metatomic]
metatomic-ase>=0.1.1
metatomic-torch>=0.1.12
upet>=0.3.0
metatrain>=2026.4

[ml]
e3x
lovely-jax

[nl-gpu]
vesin>=0.6.1
cupy-cuda13x<14,>=13.0.0

[nl-validation]
vesin>=0.6.1

[notebooks]
ipykernel
ipython
ipywidgets
jupyter-client
jupyter-core
nbformat

[nvalchemiops-pme]
nvalchemi-toolkit-ops[jax]

[plotting]
asciichartpy>=1.5.25
polars
cmap>=0.3.0

[quantum]
pyscf>=2.8.0
basis-set-exchange>=0.11
geometric>=1.1.0
dscribe

[quantum-crosscheck]
tblite

[quantum-gpu]
karml[quantum]
gpu4pyscf-cuda13x
gpu4pyscf-libxc-cuda13x

[quantum-gpu-cuda12]
karml[quantum]
gpu4pyscf-cuda12x
gpu4pyscf-libxc-cuda12x

[quantum:sys_platform == "darwin" and platform_machine == "x86_64"]
pyscf-dispersion<1.5,>=1.3.0

[quantum:sys_platform == "linux"]
pyscf-dispersion>=1.3.0

[scafacos-interface]
mpi4py

[viz]
plotly
plotnine
seaborn
scienceplots
cmcrameri
patchworklib>=0.6.0
py3dmol
