pyproject.toml•2.57 kB
[build-system]
requires = ["setuptools>=61.0", "wheel"]
build-backend = "setuptools.build_meta"
[project]
name = "mcp-lammps"
version = "0.1.0"
description = "Model Context Protocol server for LAMMPS molecular dynamics simulations"
readme = "README.md"
license = {text = "MIT"}
authors = [
{name = "MCP LAMMPS Development Team", email = "dev@mcp-lammps.org"}
]
classifiers = [
"Development Status :: 3 - Alpha",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: MIT License",
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Scientific/Engineering :: Physics",
]
requires-python = ">=3.9"
dependencies = [
"mcp>=1.0.0",
"lammps>=2023.0.0",
"numpy>=1.21.0",
"scipy>=1.7.0",
"pandas>=1.3.0",
"matplotlib>=3.5.0",
"pydantic>=2.0.0",
"pyyaml>=6.0",
"pathlib2>=2.3.0",
"asyncio-mqtt>=0.11.0",
]
[project.optional-dependencies]
dev = [
"pytest>=7.0.0",
"pytest-asyncio>=0.21.0",
"black>=22.0.0",
"flake8>=5.0.0",
"mypy>=1.0.0",
]
gpu = [
"cupy>=11.0.0",
]
[project.scripts]
mcp-lammps = "mcp_lammps.cli:main"
[project.urls]
Homepage = "https://github.com/mcp-lammps/mcp-lammps"
Repository = "https://github.com/mcp-lammps/mcp-lammps.git"
Documentation = "https://mcp-lammps.readthedocs.io/"
"Bug Tracker" = "https://github.com/mcp-lammps/mcp-lammps/issues"
[tool.setuptools.packages.find]
where = ["src"]
[tool.black]
line-length = 88
target-version = ['py39']
include = '\.pyi?$'
extend-exclude = '''
/(
# directories
\.eggs
| \.git
| \.hg
| \.mypy_cache
| \.tox
| \.venv
| build
| dist
)/
'''
[tool.flake8]
max-line-length = 88
extend-ignore = ["E203", "W503"]
exclude = [
".git",
"__pycache__",
"build",
"dist",
".venv",
".eggs",
]
[tool.mypy]
python_version = "3.9"
warn_return_any = true
warn_unused_configs = true
disallow_untyped_defs = true
disallow_incomplete_defs = true
check_untyped_defs = true
disallow_untyped_decorators = true
no_implicit_optional = true
warn_redundant_casts = true
warn_unused_ignores = true
warn_no_return = true
warn_unreachable = true
strict_equality = true
[tool.pytest.ini_options]
testpaths = ["tests"]
python_files = ["test_*.py"]
python_classes = ["Test*"]
python_functions = ["test_*"]
addopts = [
"--strict-markers",
"--strict-config",
"--verbose",
]
asyncio_mode = "auto"