pyproject.toml

[tool.poetry]
name = "mlipx"
version = "0.1.3"
description = "Machine-Learned Interatomic Potential eXploration"
authors = ["Sandip De <sandip.de@basf.com>", "Fabian Zills <fabian.zills@web.de>", "Sheena Agarwal <sheena.a.agarwal@basf.com>"]
license = "MIT"
readme = "README.md"
keywords=["data-version-control", "machine-learning", "reproducibility", "collaboration", "machine-learned interatomic potential", "mlip", "mlff"]

[tool.poetry.urls]
documentation = "https://mlipx.readthedocs.io"
repository = "https://github.com/basf/mlipx"

[tool.poetry.dependencies]
python = ">=3.10,<4"
zntrack = "0.8.0"
ase = "^3"
typer = "^0.13"
plotly = "^5"
zndraw = "^0.5.2"
znh5md = "^0.3.6"
lazy-loader = "^0.4"
platformdirs = "3.10"

[tool.poetry.group.dev.dependencies]
ruff = "^0.7"
pytest = "^8"
pre-commit = "^4.0.1"
rdkit2ase = "^0.1.4"
mp-api = "^0.42.2"
# hotfix for https://github.com/materialsproject/api/issues/941
pydantic = "2.9.2"


[tool.poetry.group.docs.dependencies]
sphinx = "^8.1.3"
sphinxcontrib-mermaid = "^1.0.0"
sphinx-hoverxref = "^1.4.1"
sphinxcontrib-bibtex = "^2.6.3"
sphinx-copybutton = "^0.5.2"
furo = "^2024.8.6"
jupyter-sphinx = "^0.5.3"
sphinx-design = "^0.6.1"
nbsphinx = "^0.9.5"
dvc-s3 = "^3.2.0"

[tool.poetry.scripts]
mlipx = "mlipx.cli.main:app"

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

[tool.codespell]
ignore-words-list = "basf"
skip = "*.svg,*.lock"

[tool.ruff.lint]
select = ["I", "F", "E", "C", "W"]