pyproject.toml

[build-system]
requires = ["setuptools>=61"]
build-backend = "setuptools.build_meta"

[project]
name = "samgen"
version = "0.1.2"
description = "Build self-assembled monolayer (SAM) surfaces for GROMACS"
readme = "README.md"
requires-python = ">=3.11"
license = "BSD-3-Clause"
license-files = ["LICENSE"]
authors = [
    { name = "Mayank Vats", email = "18255879+max3925vats@users.noreply.github.com" },
]
keywords = ["SAM", "self-assembled-monolayer", "GROMACS", "molecular-dynamics", "Au(111)"]
classifiers = [
    "Programming Language :: Python :: 3",
    "Intended Audience :: Science/Research",
    "Topic :: Scientific/Engineering :: Chemistry",
]
dependencies = [
    "numpy>=1.24",
    "scipy>=1.10",
    "pyyaml>=6.0",
]

[project.urls]
Repository = "https://github.com/max3925vats/samgen"

[project.optional-dependencies]
dev = ["pytest>=7.0"]

[project.scripts]
samgen = "samgen.cli:main"

[tool.setuptools]
include-package-data = true

[tool.setuptools.packages.find]
include = ["samgen*"]

[tool.pytest.ini_options]
testpaths = ["tests"]