pyproject.toml

[build-system]
# build the package with [flit](https://flit.readthedocs.io)
requires = ["flit_core >=3.4,<4"]
build-backend = "flit_core.buildapi"

[project]
# See https://www.python.org/dev/peps/pep-0621/
name = "Longbow"
dynamic = ["version"]  # read from longbow/__init__.py
description = "Biomolecular simulation remote job submission tool."
authors = [{name = "James Gebbie-Rayet", email = "james.gebbie@stfc.ac.uk"}]
readme = "README.md"
license = {file = "LICENSE"}
classifiers = [
    'Development Status :: 5 - Production/Stable',
    'Environment :: Console',
    'Programming Language :: Python',
    'Topic :: Scientific/Engineering',
    'Topic :: Scientific/Engineering :: Bio-Informatics',
    'Topic :: Scientific/Engineering :: Chemistry',
    'Topic :: System :: Distributed Computing',
    'Topic :: Utilities',
    'Topic :: Software Development :: Libraries',
    'Operating System :: MacOS :: MacOS X',
    'Operating System :: POSIX :: Linux',
    'Operating System :: Unix'
]
keywords = ["aiida", "plugin", "gromacs", "aiida-gromacs"]
requires-python = ">=3.4"
dependencies = []

[project.urls]
Source = "https://github.com/HECBioSim/Longbow"

[project.optional-dependencies]
testing = [
    "pgtest==1.3.2",
    "wheel==0.43.0",
    "coverage[toml]",
    "pytest==8.2.2",
    "pytest-cov==5.0.0",
    "pytest-sugar==1.0.0"
]
pre-commit = [
    "pre-commit==3.7.1",
    "pylint==3.2.5"
]
docs = [
    "sphinx",
    "sphinx_rtd_theme",
    "sphinxcontrib-contentui",
    "sphinxcontrib-details-directive",
    "sphinx_copybutton",
    "furo",
    "markupsafe<2.1"
]

[project.scripts]
longbow = "longbow:launcher"

[tool.flit.module]
name = "longbow"

[tool.pylint.format]
max-line-length = 125

[tool.pylint.messages_control]
disable = [
    "too-many-ancestors",
    "invalid-name",
    "duplicate-code",
]

[tool.pytest.ini_options]
# Configuration for [pytest](https://docs.pytest.org)
python_files = "test_*.py example_*.py"
filterwarnings = []

[tool.coverage.run]
# Configuration of [coverage.py](https://coverage.readthedocs.io)
# reporting which lines of your plugin are covered by tests
source=["longbow"]