amorphouspy/pyproject.toml at main · glasagent/amorphouspy · GitHub

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[build-system]
requires = ["hatchling>=1.21", "editables"]
build-backend = "hatchling.build"

[project]
name = "amorphouspy"
version = "0.5.7"
description = "Workflows for atomistic modeling of oxide glasses"
authors = [
  { name = "Achraf Atila", email = "achraf.atila@bam.de" },
  { name = "Marcel Sadowski", email = "marcel.sadowski@schott.com" },
  { name = "Jan Janssen", email = "janssen@mpi-susmat.de" },
  { name = "Leopold Talirz", email = "leopold.talirz@schott.com" },
]
license = "Apache-2.0"
license-files = ["LICENSE"]
readme = "README.md"
requires-python = ">=3.12"
dependencies = [
  "ase",
  "numba",
  "pandas",
  "pydantic",
  "lammpsparser",
  "networkx",
  "pymatgen",
  "PyMCubes",
  "scipy",
]

[project.optional-dependencies]
api = [
  "executorlib",
  "pysqa",
  "uvicorn",
  "fastapi",
  "mcp>=1.6.0",
  "sqlalchemy",
  "jinja2",
]
executorlib = ["executorlib"]

[tool.hatch.build.targets.wheel]
packages = [
  "amorphouspy/src/amorphouspy",
  "amorphouspy_api/src/amorphouspy_api",
]

[tool.ruff]
target-version = "py312"
line-length = 120

[tool.ruff.format]
quote-style  = "double"
indent-style = "space"
skip-magic-trailing-comma = false
line-ending = "auto"

[tool.ruff.lint]
select   = ["ALL"]
ignore   = [
  "D203",
  "D213",
  "PLR0913",
  "S101",
  "N802",
  "N803",
  "N806",
  "FBT002",
  "COM812",
]
fixable  = ["ALL"]

[tool.ruff.lint.per-file-ignores]
"amorphouspy/src/tests/**" = [
  "PLR2004",
  "ANN",
]
"amorphouspy_api/conftest.py" = [
  "INP001",
]
"docs/*.py" = [
  "INP001",
]
"amorphouspy_api/**" = [
  "PLR0915",
  "S113",
  "PLC0415",
  "PLR2004",
  "G004",
  "ERA001",
  "PLW0603",
  "TRY301",
  "TRY300",
  "SLF001",
  "G201",
  "E501",
  "E402",
  "ANN001",
  "ANN201",
  "ARG001",
  "D100",
  "D103",
  "D205",
  "D413",
  "BLE001",
  "RET505",
]
"notebooks/**/*.ipynb" = [
  "T201",    # print() is expected in notebooks
  "N816",    # mixedCase variable names
  "N812",    # lowercase imported as non-lowercase
  "ANN",     # type annotations
  "D103",    # missing docstrings
  "PLR2004", # magic values
  "ERA001",  # commented-out code
  "E501",    # line too long
  "B905",    # zip() without strict=
  "UP032",   # f-string vs format()
  "UP015",   # unnecessary mode argument
  "PTH123",  # open() vs Path.open()
  "RUF003",  # ambiguous unicode characters
  "SLF001",  # private member access
  "S108",    # insecure temp file
  "PLR2044", # empty comment
  "RET505",  # unnecessary else after return
  "I001",    # import sorting
]
"docs/notebooks/**/*.ipynb" = [
  "T201",
  "N816",
  "N812",
  "ANN",
  "D103",
  "PLR2004",
  "ERA001",
  "E501",
  "B905",
  "UP032",
  "UP015",
  "PTH123",
  "RUF003",
  "SLF001",
  "S108",
  "PLR2044",
  "RET505",
  "I001",
]

[tool.ruff.lint.pydocstyle]
convention = "google"

[tool.ty.environment]
python = ".pixi/envs/default"