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pyproject.toml
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pyproject.toml
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[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 = "aiida-skeaf"
dynamic = ["version"] # read from aiida_skeaf/__init__.py
description = "AiiDA plugin for the Supercell K-space Extremal Area Finder (SKEAF) code"
authors = [{ name = "Junfeng Qiao", email = "qiaojunfeng@outlook.com" }]
readme = "README.md"
license = { file = "LICENSE" }
classifiers = [
"Programming Language :: Python",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: MIT License",
"Natural Language :: English",
"Development Status :: 3 - Alpha",
"Framework :: AiiDA"
]
keywords = ["aiida", "plugin"]
requires-python = ">=3.7"
dependencies = [
"aiida-core>=1.6.4,<3",
"aiida-wannier90-workflows>=2.1.0",
"voluptuous"
]
[project.urls]
Source = "https://github.com/qiaojunfeng/aiida-skeaf"
[project.optional-dependencies]
testing = [
"pgtest~=1.3.1",
"wheel~=0.31",
"coverage[toml]",
"pytest~=6.0",
"pytest-cov",
"pytest-regressions"
]
pre-commit = ["pre-commit~=2.2", "pylint>=2.5.0,<2.9"]
docs = [
"sphinx",
"sphinxcontrib-contentui",
"sphinxcontrib-details-directive",
"furo",
"markupsafe<2.1"
]
analysis = ["matplotlib"]
# [project.entry-points."aiida.data"]
# "skeaf" = "aiida_skeaf.data:SkeafParameters"
[project.entry-points."aiida.calculations"]
"skeaf.skeaf" = "aiida_skeaf.calculations.skeaf:SkeafCalculation"
"skeaf.wan2skeaf" = "aiida_skeaf.calculations.wan2skeaf:Wan2skeafCalculation"
"skeaf.create_bxsf_from_wannier90" = "aiida_skeaf.calculations.functions:create_bxsf_from_wannier90"
"skeaf.create_bxsf_from_file" = "aiida_skeaf.calculations.functions:create_bxsf_from_file"
[project.entry-points."aiida.parsers"]
"skeaf.skeaf" = "aiida_skeaf.parsers.skeaf:SkeafParser"
"skeaf.wan2skeaf" = "aiida_skeaf.parsers.wan2skeaf:Wan2skeafParser"
[project.entry-points."aiida.workflows"]
"skeaf.skeaf" = "aiida_skeaf.workflows:SkeafWorkChain"
# [project.entry-points."aiida.cmdline.data"]
# "skeaf" = "aiida_skeaf.cli:data_cli"
[tool.flit.module]
name = "aiida_skeaf"
[tool.pylint.format]
max-line-length = 125
[tool.pylint.messages_control]
disable = [
"too-many-ancestors",
"invalid-name",
"duplicate-code",
"import-outside-toplevel",
]
[tool.pylint.tool-check]
generated-members = 'self.exit_codes.*'
[tool.pytest.ini_options]
# Configuration for [pytest](https://docs.pytest.org)
python_files = "test_*.py example_*.py"
filterwarnings = [
"ignore::DeprecationWarning:aiida:",
"ignore::DeprecationWarning:plumpy:",
"ignore::DeprecationWarning:django:",
"ignore::DeprecationWarning:yaml:",
]
[tool.coverage.run]
# Configuration of [coverage.py](https://coverage.readthedocs.io)
# reporting which lines of your plugin are covered by tests
source = ["aiida_skeaf"]
[tool.isort]
# Configuration of [isort](https://isort.readthedocs.io)
profile = "black"
force_sort_within_sections = true
sections = [
'FUTURE',
'STDLIB',
'THIRDPARTY',
'AIIDA',
'AIIDA_QUANTUMESPRESSO',
'AIIDA_WANNIER90',
'AIIDA_WANNIER90_WORKFLOWS',
'FIRSTPARTY',
'LOCALFOLDER'
]
known_aiida = ['aiida']
known_aiida_quantumespresso = ['aiida_quantumespresso']
known_aiida_wannier90 = ['aiida_wannier90']
known_aiida_wannier90_workflows = ['aiida_wannier90_workflows']
[tool.tox]
legacy_tox_ini = """
[tox]
envlist = py38
[testenv]
usedevelop=True
[testenv:py{37,38,39,310}]
description = Run the test suite against a python version
extras = testing
commands = pytest {posargs}
[testenv:pre-commit]
description = Run the pre-commit checks
extras = pre-commit
commands = pre-commit run {posargs}
[testenv:docs]
description = Build the documentation
extras = docs
commands = sphinx-build -nW --keep-going -b html {posargs} docs/source docs/build/html
commands_post = echo "open file://{toxinidir}/docs/build/html/index.html"
"""