pyproject.toml

[build-system]
requires = ["setuptools"]
build-backend = "setuptools.build_meta"

[project]
name = "raspa_ase"
description="An ASE calculator for the RASPA molecular simulation package."
version = "0.0.3"
readme = "README.md"
license = { text = "BSD-3" }
authors = [{ name = "Andrew S. Rosen", email = "asrosen@princeton.edu" }]
keywords = ["RASPA", "ASE", "Molecular Simulations", "Monte Carlo"]
classifiers = [
    "Development Status :: 3 - Alpha",
    "Intended Audience :: Science/Research",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Intended Audience :: Science/Research",
    "Topic :: Scientific/Engineering",
    "Operating System :: Microsoft :: Windows",
    "Operating System :: Unix",
    "Operating System :: MacOS",
]
requires-python = ">=3.9, <3.13"
dependencies = ["ase>=3.23.0", "numpy", "pymatgen>=2024.2.8"]

[project.optional-dependencies]
dev = ["pytest>=7.4.0", "pytest-cov>=3.0.0", "ruff>=0.0.285"]
docs = [
    "mkdocs-material>=9.4.0",
    "mkdocstrings[python]>=0.22.0",
    "mkdocs-gen-files>=0.5.0",
    "mkdocs-literate-nav>=0.6.0",
    "pillow>=10.0.0",
    "cairosvg>=2.7.1"
]

[tool.setuptools.package-data]
raspa_ase = ["py.typed"]

[tool.pyright]
include = ["raspa_ase"]
exclude = ["**/__pycache__"]

[tool.pytest.ini_options]
minversion = "6.0"
addopts = ["-p no:warnings", "--import-mode=importlib"]
xfail_strict = true
log_cli_level = "warn"
testpaths = ["tests"]

[tool.black]
exclude = '''
/(
    \.git
  | \.tox
)/
'''

[tool.isort]
profile = 'black'
skip_gitignore = true

[tool.coverage.run]
source = ["src"]

[tool.coverage.report]
exclude_also = [
    "if TYPE_CHECKING:",
    "if __name__ == .__main__.:",
    "except ImportError",
]

[tool.ruff]
select = [
  "E", "F", "W", # flake8
  "B",           # flake8-bugbear
  "I",           # isort
  "ARG",         # flake8-unused-arguments
  "C4",          # flake8-comprehensions
  "EM",          # flake8-errmsg
  "ICN",         # flake8-import-conventions
  "ISC",         # flake8-implicit-str-concat
  "G",           # flake8-logging-format
  "PGH",         # pygrep-hooks
  "PIE",         # flake8-pie
  "PL",          # pylint
  "PT",          # flake8-pytest-style
  "PTH",         # flake8-use-pathlib
  "RET",         # flake8-return
  "RUF",         # Ruff-specific
  "SIM",         # flake8-simplify
  "T20",         # flake8-print
  "UP",          # pyupgrade
  "YTT",         # flake8-2020
  "EXE",         # flake8-executable
  "NPY",         # NumPy specific rules
  "PD",          # pandas-vet
]
extend-ignore = [
  "PLR",    # Design related pylint codes
  "E501",   # Line too long
  "PT004",  # Use underscore for non-returning fixture (use usefixture instead)
  "B028",   # No explicit stacklevel
  "EM101",  # Exception must not use a string literal
  "EM102",  # Exception must not use an f-string literal
]
typing-modules = ["mypackage._compat.typing"]
src = ["src"]
unfixable = [
  "T20",  # Removes print statements
  "F841", # Removes unused variables
]
exclude = []
flake8-unused-arguments.ignore-variadic-names = true
extend-exclude = ["tests"]
pydocstyle.convention = "numpy"
isort.known-first-party = ["raspa_ase"]

[tool.mypy]
ignore_missing_imports = true
namespace_packages = true
explicit_package_bases = true
no_implicit_optional = false
disable_error_code = "annotation-unchecked"