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

[project]
name = "molecular_simulations"
version = "0.3.7"
authors = [
  { name="Matt Sinclair", email="msinclair@anl.gov" },
]
description = """
A small package for building molecular systems using the AMBER \
force field and deploying OpenMM simulations on HPC clusters using Parsl.
"""
readme = "README.md"
requires-python = ">= 3.10"
classifiers = [
    "Programming Language :: Python :: 3",
]
license = "MIT"
license-files = ["LICEN[CS]E*"]

[project.urls]
Homepage = "https://github.com/msinclair-py/molecular-dynamics"
Issues = "https://github.com/msinclair-py/molecular-dynamics/issues"

[project.optional-dependencies]
sim = [
    "openmm>=8.2",
    "parsl==2024.1.29",
    "cudatoolkit==11.8",
]

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