pyproject.toml

[build-system]
requires = [
    # pin NumPy version used in the build
    "oldest-supported-numpy",
    "setuptools>=58.0.3",
]
build-backend = "setuptools.build_meta"


[project]
name = "matgl"
authors = [
    { name = "Tsz Wai Ko", email = "t1ko@ucsd.edu" },
    { name = "Marcel Nassar", email = "marcel.nassar@intel.com" },
    { name = "Ji Qi", email = "j1qi@ucsd.edu" },
    { name = "Santiago Miret", email = "santiago.miret@intel.com" },
    { name = "Eliott Liu", email = "elliottliu17@gmail.com" },
    { name = "Shyue Ping Ong", email = "ongsp@ucsd.edu" },
]
description = "MatGL is a framework for graph deep learning for materials science."
readme = "README.md"
requires-python = ">=3.9"
keywords = [
    "materials",
    "interatomic potential",
    "force field",
    "science",
    "property prediction",
    "AI",
    "machine learning",
    "graph",
    "deep learning",
]
license = { text = "BSD-3-Clause" }
classifiers = [
    "Development Status :: 4 - Beta",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: BSD License",
    "Operating System :: OS Independent",
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Information Analysis",
    "Topic :: Scientific/Engineering :: Physics",
    "Topic :: Software Development :: Libraries :: Python Modules",
]
dependencies = [
    "ase",
    "dgl",
    "pymatgen",
    "pytorch_lightning",
    "torch",
]
version = "0.9.1"

[project.scripts]
mgl = "matgl.cli:main"

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

[tool.setuptools.package-data]
"matgl.utils" = ["sb_roots.npy"]


[tool.black]
line-length = 120
target-version = ['py39']
include = '\.pyi?$'
exclude = '''
(
  /(
      \.eggs         # exclude a few common directories in the
    | \.git          # root of the project
    | \.hg
    | \.mypy_cache
    | \.tox
    | \.venv
    | _build
    | buck-out
    | build
    | dist
    | test_files
  )/
)
'''

[tool.ruff]
target-version = "py39"
line-length = 120
select = [
    "B", # flake8-bugbear
    "C4", # flake8-comprehensions
    "D", # pydocstyle
    "E", # pycodestyle error
    "EXE", # flake8-executable
    "F", # pyflakes
    "I", # isort
    "ICN", # flake8-import-conventions
    "ISC", # flake8-implicit-str-concat
    "PD", # pandas-vet
    "PERF", # perflint
    "PIE", # flake8-pie
    "PL", # pylint
    "PT", # flake8-pytest-style
    "PYI", # flakes8-pyi
    "Q", # flake8-quotes
    "RET", # flake8-return
    "RSE", # flake8-raise
    "RUF", # Ruff-specific rules
    "SIM", # flake8-simplify
    "SLOT", # flake8-slots
    "TCH", # flake8-type-checking
    "TID", # tidy imports
    "TID", # flake8-tidy-imports
    "UP", # pyupgrade
    "W", # pycodestyle warning
    "YTT", # flake8-2020
]
ignore = [
    "B019", # functools.lru_cache on methods can lead to memory leaks
    "D105", # Missing docstring in magic method
    "D205", # 1 blank line required between summary line and description
    "D212", # Multi-line docstring summary should start at the first line
    "PD901", # df-bad-var-name
    "PERF203", # try-except-in-loop
    "PLR", # pylint refactor
    "PLW0603", # Using the global statement to update variables is discouraged
    "PLW2901", # redefined-loop-name
    "RET504", # unnecessary-assign
    "SIM105", # Use contextlib.suppress(OSError) instead of try-except-pass
]
pydocstyle.convention = "google"
isort.required-imports = ["from __future__ import annotations"]

[tool.ruff.per-file-ignores]
"__init__.py" = ["F401"]
"setup.py" = ["D"]
"tasks.py" = ["D"]
"tests/**/*" = ["D", "PERF"]
"docs/**/*" = ["D"]
"examples/**/*" = ["D"]

[tool.pytest.ini_options]
addopts = "--durations=30 --quiet -rXs --color=yes -p no:warnings"

[tool.mypy]
ignore_missing_imports = true
explicit_package_bases = true
no_implicit_optional = false
exclude = ['examples', 'tests']

[[tool.mypy.overrides]]
module = ["requests.*", "tabulate.*"]
ignore_missing_imports = true

[tool.codespell]
ignore-words-list = "mater,te,nd,bu"
check-filenames = true

[tool.coverage.run]
relative_files = true

[tool.coverage.report]
exclude_lines = [
    "@deprecated",
    "def __repr__",
    "except PackageNotFoundError:",
    "if 0:",
    "if TYPE_CHECKING:",
    "if __name__ == .__main__.:",
    "if self.debug:",
    "if settings.DEBUG",
    "input",
    "logging.basicConfig",
    "pragma: no cover",
    "raise AssertionError",
    "raise NotImplementedError",
    "raise RuntimeError",
]