pyproject.toml

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

[project]
name = "htpolynet"
version = "2.4.0"
authors = [
  { name="Cameron F Abrams", email="cfa22@drexel.edu" },
]
description = "Automated MD System Builder for Amorphous Network Polymers"
readme = "README.md"
requires-python = ">=3.10"  # PEP 604 `X | None` annotations are evaluated at function def time
classifiers = [
    'Development Status :: 3 - Alpha',
    'Intended Audience :: Science/Research',
    'Topic :: Scientific/Engineering :: Chemistry',
    'Operating System :: POSIX :: Linux',
    'License :: OSI Approved :: MIT License',
    'Programming Language :: Python :: 3',
]
dependencies = [
    "numpy>=1.24",
    "pyyaml>=6",
    "requests>=2.28",
    "pandas>=2",
    "scipy>=1.10",
    "parmed>=4",  # parmed 4.x requires compiled extensions; 3.x is pure Python and sufficient for our use of parmed.load_file()
    "networkx>=3.2",
    "gputil>=1.4",
    "matplotlib>=3.5",  # used by htpolynet.analysis.plot (imported at CLI startup)
    "graphviz>=0.20",   # reaction-network DAG rendering; needs system `dot` binary too
    "rdkit>=2024.3",    # SMILES atom-mapping path; every depot example uses it
    "setuptools"  # gputil imports distutils, removed from stdlib in Py3.12+; setuptools shims it
]

[project.optional-dependencies]
# `test` is the canonical name; `dev` kept as an alias so both
# `uv run --extra test pytest` and `--extra dev` work.
test = ["pytest"]
dev = ["pytest"]

[project.urls]
"Source" = "https://github.com/cameronabrams/htpolynet"
"Documentation" = "https://htpolynet.readthedocs.io/"
"Bug Tracker" = "https://github.com/cameronabrams/htpolynet/issues"

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

[tool.pytest.ini_options]
log_cli = true

[project.scripts]
htpolynet = "htpolynet.cli:cli"