PYSEQM/pyproject.toml at master · lanl/PYSEQM · GitHub

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[build-system]
requires = ["setuptools>=61", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "PYSEQM"
version = "2.0.0"
description = "A Semi-Empirical Born Oppenheimer Molecular Dynamics Engine implemented in PyTorch."
readme = "README.md"
license = { text = "BSD 3-Clause License" }
authors = [
  { name = "Vishikh Athavale", email = "vishikh@lanl.gov" },
  { name = "Guoqing Zhou", email = "guoqingz@usc.edu" },
]
keywords = ["Semi-Empirical Quantum Mechanics"]
classifiers = [
  "Development Status :: 3 - Alpha",
  "Intended Audience :: Research",
  "Topic :: Quantum Chemistry",
  "License :: OSI Approved :: BSD License",
  "Programming Language :: Python :: 3",
  "Programming Language :: Python :: 3.9",
  "Programming Language :: Python :: 3.10",
  "Programming Language :: Python :: 3.11",
]
requires-python = ">=3.9"
dependencies = [
  "numpy>=1.20",
  "torch>=1.9",
  "psutil>=5",
  "h5py>=3",
  "scipy>=1.7",
]

[project.optional-dependencies]
geomopt = ["geometric"]
hipnn = ["hippynn"]
test = ["pytest"]
docs = [
  "sphinx",
  "pydata-sphinx-theme",
  "sphinx-copybutton",
]
examples = ["matplotlib"]
dev = [
  "pytest",
  "ruff",
  "sphinx",
  "pydata-sphinx-theme",
  "sphinx-copybutton",
  "matplotlib",
]

[tool.setuptools]
include-package-data = true

[tool.setuptools.packages.find]
exclude = ["tests*"]

[tool.setuptools.package-data]
seqm = ["params/*.csv", "params/*/*.csv"]

[tool.ruff]
line-length = 110
indent-width = 4
target-version = "py39"
extend-exclude = [
  "examples/**/*.ipynb",
  "examples/vik*.py",
  "examples/hipnn_train_reactive/**",
  "docs/**",
  "seqm/seqm_functions/two_elec_two_center_int*.py",
  "seqm/seqm_functions/build_two_elec_one_center_int_D.py",
  "seqm/seqm_functions/tools.py",
  "seqm/seqm_functions/G_sdc.py",
]

[tool.ruff.lint]
# A pragmatic set: pyflakes/pycodestyle errors, import sorting, common bugs,
# modernization, and some Ruff-native checks.
select = [
  "E9",  # syntax errors
  "F",   # pyflakes
  "I",   # isort (import sorting)
  # "E7", "E9",  # important pycodestyle errors
  # "B",               # flake8-bugbear
  # "UP",              # pyupgrade
  # "SIM",             # flake8-simplify
  # "RUF",             # Ruff-specific rules
]

# If you're formatting with ruff format, consider NOT enforcing E501:
# Ruff will flag *any* long line, while the formatter is best-effort
# (esp. comments / long strings). :contentReference[oaicite:0]{index=0}
ignore = [
  "E501", # line too long
]

# Let pre-commit apply fixes automatically.
fixable = ["ALL"]
unfixable = []
isort.split-on-trailing-comma=false

# Optional but common: keep notebooks from complaining about print/debug patterns
[tool.ruff.lint.per-file-ignores]
"*.ipynb" = [
  "T20", # flake8-print (only if you enable T later)
]

[tool.ruff.format]
skip-magic-trailing-comma = true