pyproject.toml

[build-system]
requires = ["setuptools>=42", "wheel", "versioningit"]
build-backend = "setuptools.build_meta"

[project]
name = "GromacsWrapper"
description = "A Python wrapper around the GROMACS tools."
readme = "README.rst"
license = { text = "GPL-3.0-or-later" }
authors = [
    { name = "Oliver Beckstein", email = "orbeckst@gmail.com" }
]
dynamic = ["version"]

keywords = ["science", "Gromacs", "analysis", "molecular dynamics"]
classifiers = [
    "Development Status :: 6 - Mature",
    "Environment :: Console",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: GNU General Public License (GPL)",
    "Operating System :: POSIX",
    "Operating System :: MacOS :: MacOS X",
    "Operating System :: Microsoft :: Windows",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Topic :: Scientific/Engineering :: Bio-Informatics",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Software Development :: Libraries :: Python Modules"
]
requires-python = ">=3.9"
dependencies = [
    "matplotlib",
    "numkit",
    "numpy>=1.0",
]

[project.urls]
homepage = "https://github.com/Becksteinlab/GromacsWrapper"
documentation = "https://GromacsWrapper.readthedocs.org/"
repository = "https://github.com/Becksteinlab/GromacsWrapper"
bug-tracker = "https://github.com/Becksteinlab/GromacsWrapper/issues"


[project.optional-dependencies]
testing = ["pytest", "pandas>=0.17"]


[tool.setuptools]
packages = { find = { exclude = ["scripts", "tests"] } }

# not supported anymore
#    configuration error: `tool.setuptools` must not contain {'scripts'} properties

# scripts = [
#     "scripts/gw-join_parts.py",
#     "scripts/gw-merge_topologies.py",
#     "scripts/gw-forcefield.py",
#     "scripts/gw-partial_tempering.py"
# ]

[tool.setuptools.package-data]
"gromacs" = [
    "templates/*.sge",
    "templates/*.pbs",
    "templates/*.ll",
    "templates/*.sh",
    "templates/*.mdp",
    "templates/*.cfg"
]

[tool.versioningit]

[tool.versioningit.vcs]
default-tag = "0.0.0"
match = ["release-*"]

[tool.versioningit.tag2version]
rmprefix = "release-"

[tool.versioningit.write]
file = "gromacs/_version.py"


[tool.black]
extend-exclude = "tests/(test_core|fileformats/test_convert)\\.py"


[tool.pytest.ini_options]
filterwarnings = [
	       "ignore::gromacs.AutoCorrectionWarning",
	       "ignore::gromacs.LowAccuracyWarning",
	       "ignore::numkit.LowAccuracyWarning",
	       ]