parse-patrol/pyproject.toml at main · ndaelman-hu/parse-patrol · GitHub

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[project]
name = "parse-patrol"
version = "0.1.0"
description = "Dual-mode chemistry parsing package: MCP discovery + direct Python imports for computational chemistry analysis"
readme = "README.md"
requires-python = ">=3.12"
dependencies = [
    "pydantic",
    "requests",
]

[project.optional-dependencies]
# Parser dependencies (can be installed individually)
cclib = [
    "cclib>=1.8.1",
]
gaussian = [
    "periodictable>=1.6.1",
]
iodata = [
    "qc-iodata>=1.0.0a8",
]
nomad = [
    "zipfile-deflate64>=0.2.0",
]

# Parser groups
parsers = [
    "parse-patrol[cclib,gaussian,iodata]"
]
databases = [
    "parse-patrol[nomad]"
]

# MCP server functionality
mcp = [
    "mcp[cli]",
]

# Development tools
dev = [
    "pytest>=7.0.0",
    "pytest-asyncio>=0.21.0",
    "black>=22.0.0",
    "ruff>=0.0.261",
    "mypy>=1.0.0",
    "types-requests>=2.31.0",
]

# Convenience groups
all-parsers = [
    "parse-patrol[parsers,mcp]"
]
all = [
    "parse-patrol[parsers,databases,mcp,dev]"
]

[project.scripts]
parse-patrol-mcp = "parse_patrol.__main__:mcp.run"

[tool.hatch.build.targets.wheel]
sources = ["src"]

[tool.pytest.ini_options]
testpaths = ["tests"]
python_files = ["test_*.py"]
python_classes = ["Test*"]
python_functions = ["test_*"]
markers = [
    "integration: marks tests as integration tests (may require network access)",
    "slow: marks tests as slow (may download large files)",
    "unit: marks tests as fast unit tests",
]
addopts = [
    "-v",
    "--tb=short",
    "--strict-markers",
]
filterwarnings = [
    "ignore::DeprecationWarning",
    "ignore::PendingDeprecationWarning",
    "ignore::SyntaxWarning",
]

[tool.pyright]
venvPath = "."
venv = ".venv"
typeCheckingMode = "basic"
reportMissingImports = true
reportMissingTypeStubs = false
pythonVersion = "3.12"

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