pyproject.toml

[tool.poetry]
name = "apax"
version = "0.6.0"
description = "Atomistic Learned Potential Package in JAX"
authors = ["Moritz René Schäfer <schaefer@theochem.uni-stuttgart.de>", "Nico Segreto <segreto@theochem.uni-stuttgart.de>"]
keywords=["machine-learning", "interatomic potentials", "molecular-dynamics"]
license = "MIT"
readme = "README.md"
packages = [{include = "apax"}]
documentation = "https://apax.readthedocs.io/en/latest/"
repository = "https://github.com/apax-hub/apax"

[tool.poetry.dependencies]
python = ">=3.10,<3.12"
numpy = "^1.23"
ase = "^3.22.1"
tensorflow-cpu = "^2.12.0"
chex = "^0.1.9"
optax = "^0.1.3"
einops = "^0.6.0"
clu = "^0.0.7"
jaxtyping = "^0.2.8"
typer = "^0.7.0"
lazy-loader = "^0.2"
matscipy = "^0.8.0"
znh5md = "^0.3"
pydantic = "^2.3.0"
jax = "^0.4.25"
zntrack = {version = "^0.7.3", optional = true}
mlflow = {version = "^2", optional = true}
orbax-checkpoint = "0.5.16"
flax = "0.8.4"
uncertainty-toolbox = "^0.1.1"
e3x = "^1.0.2"

[tool.poetry.extras]
zntrack = ["zntrack"]
mlflow = ["mlflow"]

[tool.poetry.scripts]
apax = 'apax.cli.apax_app:app'

[tool.poetry.group.dev.dependencies]
pytest = "^7.2.0"
pytest-cov = "^4.0.0"
pytest-xdist = "^3.0.2"
coverage = {extras = ["toml"], version = "^6.4.2"}
matplotlib = "^3.6.2"
pre-commit = "^2.20.0"
ruff = "^0.5"

[tool.poetry.group.docs.dependencies]
sphinx = "^7.2.6"
sphinx-rtd-theme = "^1.3.0"
myst-parser = "^2.0.0"
sphinx-copybutton = "^0.5.2"
furo = "^2023.9.10"
nbsphinx = "^0.9.3"
nbsphinx-link = "^1.3.0"
ipykernel = "^6.29.3"
pandoc = "^2.3"

[build-system]
requires = ["poetry-core"]
build-backend = "poetry.core.masonry.api"

[tool.pytest.ini_options]
filterwarnings = ["ignore::FutureWarning:jax.*scatter",]
markers = [
    "slow: mark a test as slow and should only run explicitly"
]

[tool.coverage.run]
branch = true
source = ["apax"]

[tool.coverage.html]
directory = "coverage_html_report"

[tool.coverage.report]
show_missing = true

[tool.ruff]
line-length = 90

[tool.ruff.lint]
select = ["E", "F", "C", "I", "E"]
extend-ignore = [
    "E501", "E731", "E741", "E402", "F841", "F811", "C901", "E203", "E402"
]