bond-predictor/pyproject.toml at main · atomicarchitects/bond-predictor · GitHub

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[project]
name = "bond-predictor"
description = "A simple bond predictor for 3D geometries"
authors = [{name = "Ameya Daigavane"}]
dynamic = ["version", "readme", "dependencies", "optional-dependencies"]
requires-python = ">=3.10"

[tool.setuptools.dynamic]
dependencies = {file = ["requirements.in"]}
readme = {file = "README.md"}

[tool.setuptools.dynamic.optional-dependencies]
dev = {file = ["requirements-dev.in"]}

[project.scripts]
predict-bonds = "bond_predictor.predict:main"

[tool.setuptools.packages.find]
where = ["src"]

[build-system]
requires = ["setuptools >= 65", "setuptools_scm[toml]>=7.1"]
build-backend = 'setuptools.build_meta'

[tool.setuptools_scm]
search_parent_directories = true
version_scheme = "no-guess-dev"
local_scheme = "node-and-date"
fallback_version = "0.0.0"
git_describe_command = "git describe --dirty --tags --long --match v* --first-parent"

[tool.ruff]
line-length = 120
exclude = [
  "analysis"
]

[tool.ruff.lint]
select = [
    "E",  # pycodestyle errors
    "W",  # pycodestyle warnings
    "F",  # pyflakes
    "I",  # isort
    "B",  # flake8-bugbear
]
ignore = [
    "E501",  # line too long, handled by black
    "B008",  # do not perform function calls in argument defaults
    "B905",  # requires python >= 3.10
    "B007",  # unused-loop-control-variable
    "E741",  # ambiguous-variable-name
]

[tool.ruff.lint.per-file-ignores]
"__init__.py" = [
    "F401", # MODULE IMPORTED BUT UNUSED
]

# see https://github.com/astral-sh/uv/issues/9079
[tool.uv.sources]
torch_scatter = [
  {url = "https://data.pyg.org/whl/torch-2.5.0%2Bcpu/torch_scatter-2.1.2-cp310-cp310-macosx_10_9_universal2.whl", marker = "sys_platform == 'darwin' and python_version == '3.10'"},
  {url = "https://data.pyg.org/whl/torch-2.5.0%2Bcpu/torch_scatter-2.1.2-cp311-cp311-macosx_10_9_universal2.whl", marker = "sys_platform == 'darwin' and python_version == '3.11'"},
  {url = "https://data.pyg.org/whl/torch-2.5.0%2Bcpu/torch_scatter-2.1.2-cp312-cp312-macosx_10_13_universal2.whl", marker = "sys_platform == 'darwin' and python_version == '3.12'"},
  {url = "https://data.pyg.org/whl/torch-2.5.0%2Bcu121/torch_scatter-2.1.2%2Bpt25cu121-cp310-cp310-linux_x86_64.whl", marker = "sys_platform == 'linux' and python_version == '3.10'"},
  {url = "https://data.pyg.org/whl/torch-2.5.0%2Bcu121/torch_scatter-2.1.2%2Bpt25cu121-cp311-cp311-linux_x86_64.whl", marker = "sys_platform == 'linux' and python_version == '3.11'"},
  {url = "https://data.pyg.org/whl/torch-2.5.0%2Bcu121/torch_scatter-2.1.2%2Bpt25cu121-cp312-cp312-linux_x86_64.whl", marker = "sys_platform == 'linux' and python_version == '3.12'"}
]
torch_cluster = [
  {url = "https://data.pyg.org/whl/torch-2.5.0%2Bcpu/torch_cluster-1.6.3-cp310-cp310-macosx_10_9_universal2.whl", marker = "sys_platform == 'darwin' and python_version == '3.10'"},
  {url = "https://data.pyg.org/whl/torch-2.5.0%2Bcpu/torch_cluster-1.6.3-cp311-cp311-macosx_10_9_universal2.whl", marker = "sys_platform == 'darwin' and python_version == '3.11'"},
  {url = "https://data.pyg.org/whl/torch-2.5.0%2Bcpu/torch_cluster-1.6.3-cp312-cp312-macosx_10_13_universal2.whl", marker = "sys_platform == 'darwin' and python_version == '3.12'"},
  {url = "https://data.pyg.org/whl/torch-2.5.0%2Bcu121/torch_cluster-1.6.3%2Bpt25cu121-cp310-cp310-linux_x86_64.whl", marker = "sys_platform == 'linux' and python_version == '3.10'"},
  {url = "https://data.pyg.org/whl/torch-2.5.0%2Bcu121/torch_cluster-1.6.3%2Bpt25cu121-cp311-cp311-linux_x86_64.whl", marker = "sys_platform == 'linux' and python_version == '3.11'"},
  {url = "https://data.pyg.org/whl/torch-2.5.0%2Bcu121/torch_cluster-1.6.3%2Bpt25cu121-cp312-cp312-linux_x86_64.whl", marker = "sys_platform == 'linux' and python_version == '3.12'"}
]