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pyproject.toml
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pyproject.toml
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[build-system]
requires = ["flit_core >=3.4,<4"]
build-backend = "flit_core.buildapi"
[project]
name = "aiida-bader"
dynamic = ["version"] # read from aiida_workgraph/__init__.py
description = "Collections of node-based workflow created using aiida-workgraph."
authors = [{name = "Xing Wang", email = "xingwang1991@gmail.com"}]
readme = "README.md"
license = {file = "LICENSE"}
classifiers = [
"Development Status :: 1 - Planning",
"Framework :: AiiDA",
"License :: OSI Approved :: MIT License",
"Operating System :: POSIX :: Linux",
"Operating System :: MacOS :: MacOS X",
"Programming Language :: Python",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Programming Language :: Python :: 3.12",
"Topic :: Scientific/Engineering"
]
keywords = ["aiida", "bader", "quantum-espresso", "cp2k"]
requires-python = ">=3.9"
dependencies = [
"aiida-core",
"aiida-workgraph",
"aiida-quantumespresso",
"aiida-cp2k",
"weas-widget>=0.1.4",
]
[project.urls]
Documentation = "https://aiida-bader.readthedocs.io"
Source = "https://github.com/superstar54/aiida-bader"
[project.optional-dependencies]
docs = [
"sphinx_rtd_theme",
"sphinx~=7.2",
"sphinx-copybutton~=0.5.0",
"sphinx-design~=0.5.0",
"sphinx-notfound-page~=1.0",
"sphinxext-rediraffe~=0.2.4",
"sphinx-intl~=2.1.0",
"myst-nb~=1.0.0",
"nbsphinx",
]
pre-commit = [
"pre-commit~=2.2",
"pylint~=2.17.4",
]
tests = [
"pytest~=7.0",
"pytest-cov~=2.7,<2.11",
]
[project.entry-points."aiida.calculations"]
"bader" = "aiida_bader.calculations:BaderCalculation"
[project.entry-points."aiida.parsers"]
"bader" = "aiida_bader.parsers:BaderParser"
[project.entry-points."aiida.workflows"]
"bader.qe" = "aiida_bader.workchains:QeBaderWorkChain"
[project.entry-points."aiidalab_qe.properties"]
"bader" = "aiida_bader.qeapp:bader"
[tool.flit.sdist]
include = ["aiida_bader/workchains/protocols/bader.yaml"]
exclude = [
"docs/",
"tests/",
"examples/",
]
[tool.pylint.format]
max-line-length = 120