pyscf>=2.0.0
pennylane>=0.44.0
numpy>=2.0.0
scipy>=1.7.0
pyyaml>=6.0
matplotlib>=3.5.0
tqdm>=4.65.0
python-dotenv>=1.0.0
rich>=13.0.0

[catalyst]
pennylane-catalyst>=0.14.0
pennylane-lightning>=0.44.0

[dev]
pytest>=7.0.0
pytest-cov>=4.0.0
pytest-xdist>=3.6.0
black>=23.0.0
ruff>=0.1.0
pre-commit>=4.0.0
commitizen>=4.10.0
ipython>=8.0.0
jupyter>=1.0.0
notebook>=6.5.0

[docs]
sphinx>=8.0.0
furo>=2024.8.6
myst-parser>=4.0.0
linkify-it-py>=2.0.0
sphinx-copybutton>=0.5.2
sphinxcontrib-mermaid>=1.0.0

[gpu]
pennylane-lightning[gpu]>=0.44.0
cupy-cuda12x>=12.0.0
jax[cuda12]>=0.4.0

[solvation]
q2m3[catalyst]
jax>=0.4.20
jaxlib>=0.4.20

[viz]
py3dmol>=2.0.0
ase>=3.22.0
nglview>=3.0.0
