pyproject.toml

# pyproject.toml
[build-system]
requires = ["hatchling"]
build-backend = "hatchling.build"
[project]
name = "pestifer"
# BREAKING_CHANGE.NEW_FEATURE.BUGFIX
version = "1.7.2"
authors = [
  { name="Cameron F Abrams", email="cfa22@drexel.edu" },
]
description = "A NAMD topology/coordinate input builder"
readme = "README.md"
requires-python = ">=3.12"
classifiers = [
    "Programming Language :: Python :: 3",
    "License :: OSI Approved :: MIT License",
    "Operating System :: POSIX :: Linux",
]
dependencies = [
    "numpy>=1.24",
    "pyyaml>=6",
    "pidibble>=1.2.1",
    "pandas",
    "ycleptic>=1.1.0",
    "mmcif",
    "progressbar2",
    "networkx",
    "parmed",
    "colorist",
    "gputil"
]
[project.urls]
"Source" = "https://github.com/cameronabrams/pestifer"
"Documentation" = "https://pestifer.readthedocs.io/en/latest/"
"Bug Tracker" = "https://github.com/cameronabrams/pestifer/issues"
[tool.pytest.ini_options]
log_cli = true
[project.scripts]
pestifer = "pestifer.pestifer:cli"