pyproject.toml

[project]
name = "preparemd"
version = "0.0.1"
description = "Python package to prepare files for MD simulations"
readme = "README.md"
license = { file = "LICENSE" }
classifiers = [
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    'Operating System :: Microsoft :: Windows',
    'Operating System :: POSIX',
    'Operating System :: Unix',
    'Operating System :: MacOS',
]
requires-python = ">=3.11"
dependencies = ["absl-py","biopython"]

[build-system]
requires = ["hatchling"]
build-backend = "hatchling.build"

[tool.uv]
dev-dependencies = ["mypy", "notebook", "pytest", "ruff"]

[tool.ruff]
select = [
    "F", # Flake8
    "B", # Black
    "I", # isort
    "E", # error
    "W", # warning
]
ignore = []
exclude = [".ruff_cache", ".ruff.toml", ".ruff.lock"]
indent-width = 4
line-length = 88 # Same as Black.
target-version = "py311"
fixable = ["ALL"] # Allow fix for all enabled rules (when `--fix`) is provided.
unfixable = []

[tool.ruff.isort]
combine-as-imports = true
section-order = ["future", "standard-library", "third-party", "first-party", "local-folder"]
split-on-trailing-comma = true

[tool.ruff.format]
quote-style = "double" # Like Black, use double quotes for strings.

[tool.ruff.lint.isort]
known-third-party = ["fastapi", "pydantic", "starlette"]

[tool.pytest.ini_options]
addopts = "-v --color=yes --cov=complexbuilder --cov-report=term-missing"

[tool.hatch.metadata]
allow-direct-references = true

[tool.hatch.build.targets.wheel]
packages = ["preparemd"]