amech-dev/pyproject.toml at main · Auto-Mech/amech-dev · GitHub

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[project]
authors = [{name = "Andreas Copan", email = "avcopan@gmail.com"}]
description = "Add a short description here"
name = "automech"
requires-python = ">= 3.11"
version = "0.1.0"
dependencies = ["pip", "pylint", "pytest", "black", "ruff", "mypy", "sphinx", "myst-parser", "sphinx-book-theme", "sphinx-autodoc-typehints", "pytest-xdist[psutil]", "pre-commit"]

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

[tool.pixi.project]
channels = ["conda-forge", "auto-mech"]
platforms = ["linux-64"]

[tool.pixi.pypi-dependencies]
automech = { path = ".", editable = true }

[tool.pixi.tasks]
build = { cmd = "./scripts/build.sh", cwd = "." }
build-toolbox = { cmd = "./src/automech-toolbox/build.sh", cwd = "." }
download = { cmd = "./scripts/download.sh", cwd = "." }
install = { cmd = "./scripts/install.sh", cwd = "." }
update = { cmd = "./scripts/update.sh", cwd = "." }
git = { cmd = "./scripts/git.sh", cwd = "." }
test = { cmd = "./scripts/test.py" }
subtasks = { cmd = "./scripts/subtasks.sh" }
node = { cmd = "./scripts/node.sh" }
x2z = { cmd = "./scripts/x2z.py" }
lint = { cmd = "./scripts/lint.sh", cwd = "." }

[tool.pixi.dependencies]
python = "3.11.*"
# AutoChem dependencies
ipython = "8.15.*"
ipywidgets = "*"
jupyter = "*"
more-itertools = "*"
networkx = "3.3.*"
numpy = "1.26.*"
py3dmol = "*"
pyparsing = "*"
pyyaml = "*"
qcelemental = "*"
rdkit = "*"
scipy = "1.12.*"
xarray = "2023.8.*"
# AutoIO dependencies
mako = "*"
# AutoFile dependencies
# MechAnalyzer dependencies
click = "*"
pandas = "2.1.*"
matplotlib = "3.8.*"
python-igraph = "*"
# MechDriver dependencies
pydantic = "*"
automech-toolbox = "*"
parallel = "*"
altair-all = ">=5.4.1,<6"

[tool.pixi.system-requirements]
linux="3.10"
libc = { family="glibc", version="2.17" }

[tool.pixi.feature.build.dependencies]
cmake = ">=3.30.0,<3.31"
cxx-compiler = ">=1.7.0,<1.8"
fortran-compiler = ">=1.7.0,<1.8"
c-compiler = ">=1.7.0,<1.8"
make = ">=4.3,<5"
rattler-build = ">=0.18.1,<0.19"
libgfortran = ">=3.0.0,<3.1"
libgcc = ">=7.2.0,<7.3"
libstdcxx-ng = ">=14.1.0,<14.2"

[tool.pixi.feature.proto.dependencies]
tqdm = "*"
pandera = "*"
polars = "<1.29"
cantera = "*"
pyarrow = "*"
altair-all = ">=5.5.0,<6"

[tool.pixi.environments]
build = ["build"]
proto = ["proto"]

# tools
[tool.black]
target-version = ["py310", "py311", "py312"]

[tool.ruff]
target-version = "py311"
extend-select = [
    "E",      # style errors
    "F",      # flakes
    "D",      # pydocstyle
    "I001",   # isort
    "UP",     # pyupgrade
    "N",      # pep8-naming
    "C",      # flake8-comprehensions
    "B",      # flake8-bugbear
    "A001",   # flake8-builtins
    "RUF",    # ruff-specific rules
    "RUF100", # Unused noqa directive
]
extend-ignore = [
    "D100", # Missing docstring in public module
    "D101", # Missing docstring in public class
    "D103", # Missing docstring in public function
    "D107", # Missing docstring in __init__
    "D203", # 1 blank line required before class docstring
    "D205", # 1 blank line required between summary line and description
    "D212", # Multi-line docstring summary should start at the first line
    "D213", # Multi-line docstring summary should start at the second line
    "D413", # Missing blank line after last section
    "D416", # Section name should end with a colon
    "N806", # Variable in function should be lowercase
    "C901", # Too complex
    "RUF022", # Require __all__ to be sorted
]

[tool.mypy]
strict = true
ignore_missing_imports = true
disallow_untyped_defs = true
check_untyped_defs = true
show_error_codes = true
follow_imports = "skip"
ignore_errors = true

[dependency-groups]
proto = ["pyvis>=0.3.2,<0.4", "recursive-diff>=1.2.0,<2"]