ase
cclib>=1.8
custodian>=2023.6.5
emmet-core>=0.51.11
maggma>=0.51.18
monty>=2023.4.10
numpy>=1.24.0
pydantic<2
pymatgen>=2023.9.2
typer[rich]>=0.9.0

[covalent]
covalent<=0.226.0rc0
covalent-hpc-plugin>=0.0.2

[defects]
pymatgen-analysis-defects>=2023.8.22
shakenbreak>=3.2.0

[dev]
black>=23.7.0
codecov-cli>=0.2.0
isort>=5.12.0
pytest>=7.4.0
pytest-cov>=3.0.0
ruff>=0.0.285

[docs]
blacken-docs>=1.16.0
mkdocs-material>=9.1.21
mkdocstrings[python]>=0.22.0
mkdocs-gen-files>=0.5.0
mkdocs-literate-nav>=0.6.0
pillow>=10.0.0
cairosvg>=2.7.1

[jobflow]
jobflow>=0.1.13
fireworks>=2.0.3

[newtonnet]
newtonnet@ git+https://github.com/ericyuan00000/NewtonNet.git
torch>=2.0.1
scikit-learn>=1.3.0

[optimizers]
sella>=2.3.2

[parsl]
parsl>=2023.8.14

[redun]
redun>=0.16.2

[tblite]

[tblite:platform_system == "Linux"]
tblite[ase]>=0.3.0
