[build-system]
requires = ["hatchling>=1.27"]
build-backend = "hatchling.build"

[project]
name = "vmd-hydrate-mcp"
version = "0.2.0"
description = "An MCP server that drives VMD for GROMACS/LAMMPS trajectory analysis, scripted rendering, and clathrate-hydrate cage science (H-bond networks, F3/F4 order parameters)."
readme = "README.md"
requires-python = ">=3.10"
license = "MIT"
license-files = ["LICENSE"]
authors = [{ name = "wjgoarxiv" }]
keywords = ["mcp", "vmd", "gromacs", "lammps", "molecular-dynamics", "clathrate-hydrate", "order-parameter", "visualization"]
classifiers = [
  "Development Status :: 4 - Beta",
  "Intended Audience :: Science/Research",
  "Environment :: Console",
  "Programming Language :: Python :: 3",
  "Programming Language :: Python :: 3.10",
  "Programming Language :: Python :: 3.11",
  "Programming Language :: Python :: 3.12",
  "Programming Language :: Python :: 3.13",
  "Topic :: Scientific/Engineering :: Chemistry",
]
dependencies = [
  "numpy>=1.24",
  "mcp>=1.4",
]

[project.optional-dependencies]
# Trajectory/topology loading (GROMACS/LAMMPS/PDB) and topology-aware measures.
mda = ["MDAnalysis>=2.7"]
# TGA->PNG fallback when neither `sips` nor ImageMagick is present.
img = ["pillow>=10"]
dev = ["pytest>=8", "pytest-timeout>=2"]

[project.scripts]
vmd-hydrate-mcp = "vmd_hydrate_mcp.server:main"

[project.urls]
Homepage = "https://github.com/wjgoarxiv/vmd-hydrate-mcp"
Repository = "https://github.com/wjgoarxiv/vmd-hydrate-mcp"
Issues = "https://github.com/wjgoarxiv/vmd-hydrate-mcp/issues"

[tool.hatch.build.targets.wheel]
packages = ["src/vmd_hydrate_mcp"]

# Keep the sdist lean — ship source + tests + docs text, not the demo media/video.
[tool.hatch.build.targets.sdist]
include = [
  "/src",
  "/tests",
  "/examples",
  "/README.md",
  "/README-Ko-KR.md",
  "/LICENSE",
  "/pyproject.toml",
  "/server.json",
  "/conftest.py",
]

[tool.pytest.ini_options]
testpaths = ["tests"]
markers = [
  "integration: tests that require a real VMD install (auto-skipped if absent)",
]