DirectMultiStep/pyproject.toml at master · IDEA-XL/DirectMultiStep · GitHub

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[project]
name = "directmultistep"
version = "1.1.3"
requires-python = ">=3.11"
dependencies = [
    "numpy>=1.26.4",
    "lightning>=2.2.5",
    "pyyaml>=6.0.1",
    "rdkit>=2023.9.3",
    "torch>=2.3.0",
    "tqdm>=4.67.1",

]
authors = [
    { name = "Anton Morgunov", email = "anton@ischemist.com" },
    { name = "Yu Shee", email = "yu.shee@yale.edu" },
]
license = { text = "MIT" }
readme = "README.md"

[project.urls]
Homepage = "https://github.com/batistagroup/DirectMultiStep"
Issues = "https://github.com/batistagroup/DirectMultiStep/issues"

[build-system]
requires = ["setuptools>=61.0", "wheel"]
build-backend = "setuptools.build_meta"

[tool.setuptools]
package-dir = { "" = "src" }

[tool.setuptools.package-data]
"directmultistep.model.default_configs" = ["*.yaml"]

[dependency-groups]
dev = [
    "ipykernel>=6.29.5",
    "nbformat>=5.10.4",
    "rich>=13.9.4",
    "kaleido==0.2.1",
    "pre-commit>=4.0.1",
    "mkdocs>=1.6.1",
    "mkdocstrings-python>=1.12.2",
    "mkdocs-material>=9.5.49",
    "material-plausible-plugin>=0.3.0",
    "pytest>=8.3.4",
    "ruff>=0.12.5",
    "mypy>=1.17.0",
    "typing-extensions>=4.12.2",
    "mypy-extensions>=1.0.0",
    "types-pyyaml",
    "types-tqdm",
    "types-requests",
]

[project.optional-dependencies]
vis = [
"svgwrite>=1.4.3",
    "svglib>=1.5.1",
    "plotly>=5.24.1",
]

[tool.mypy]
strict = true
ignore_missing_imports = true
exclude = ["tests"]
disable_error_code = ["unused-ignore"]

[[tool.mypy.overrides]]
module = ["rdkit-stubs.*", "rdkit.*"]
ignore_errors = true

[tool.ruff]
line-length = 120
lint.select = [
    "E",   # pycodestyle
    "F",   # Pyflakes
    "UP",  # pyupgrade
    "B",   # flake8-bugbear
    "SIM", # flake8-simplify
    "I",   # isort
]
lint.ignore = ["E501"]

[tool.pytest.ini_options]
addopts = "-m 'not ckptreq'"