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pyproject.toml
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[build-system]
build-backend = "flit_core.buildapi"
# build the package with [flit](https://flit.readthedocs.io)
requires = ["flit_core >=3.4,<4"]
[project]
authors = [{ name = "Edan Bainglass", email = "[email protected]" }]
classifiers = [
"Programming Language :: Python",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Programming Language :: Python :: 3.12",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: MIT License",
"Natural Language :: English",
"Development Status :: 3 - Alpha",
"Framework :: AiiDA"
]
dependencies = ["aiida-core>=2.0,<3"]
description = "A plugin for quantum transport calculations based on NEGF methods."
dynamic = ["version"]
keywords = ["quantum", "transport", "NEGF", "DMFT", "aiida", "plugin"]
license = { file = "LICENSE" }
# See https://www.python.org/dev/peps/pep-0621/
name = "aiida-quantum-transport"
readme = "README.md"
requires-python = ">=3.9"
[project.entry-points."aiida.workflows"]
"quantum_transport.coulomb_diamonds" = "aiida_quantum_transport.workchains.coulomb_diamonds:CoulombDiamondsWorkChain"
[project.entry-points."aiida.calculations"]
"quantum_transport" = "aiida_quantum_transport.calculations.custom:CustomCalculation"
"quantum_transport.dft" = "aiida_quantum_transport.calculations.dft:DFTCalculation"
"quantum_transport.localize" = "aiida_quantum_transport.calculations.localize:LocalizationCalculation"
"quantum_transport.greens" = "aiida_quantum_transport.calculations.greens:GreensFunctionParametersCalculation"
"quantum_transport.hybridize" = "aiida_quantum_transport.calculations.hybridize:HybridizationCalculation"
"quantum_transport.dmft" = "aiida_quantum_transport.calculations.dmft:DMFTCalculation"
"quantum_transport.transmission" = "aiida_quantum_transport.calculations.transmission:TransmissionCalculation"
"quantum_transport.current" = "aiida_quantum_transport.calculations.current:CurrentCalculation"
[project.entry-points."aiida.cmdline.data"]
"quantum_transport" = "aiida_quantum_transport.cli.commands:data_cli"
[project.entry-points."aiida.data"]
"quantum_transport" = "aiida_quantum_transport.data.custom:CustomData"
[project.entry-points."aiida.parsers"]
"quantum_transport" = "aiida_quantum_transport.parsers.custom:CustomParser"
"quantum_transport.dft" = "aiida_quantum_transport.parsers.dft:DFTParser"
"quantum_transport.localize" = "aiida_quantum_transport.parsers.localize:LocalizationParser"
"quantum_transport.greens" = "aiida_quantum_transport.parsers.greens:GreensFunctionParametersParser"
"quantum_transport.hybridize" = "aiida_quantum_transport.parsers.hybridize:HybridizationParser"
"quantum_transport.dmft" = "aiida_quantum_transport.parsers.dmft:DMFTParser"
"quantum_transport.transmission" = "aiida_quantum_transport.parsers.transmission:TransmissionParser"
"quantum_transport.current" = "aiida_quantum_transport.parsers.current:CurrentParser"
[project.optional-dependencies]
docs = ["sphinx-design~=0.4.1", "pydata-sphinx-theme==0.13.3"]
pre-commit = ["pre-commit~=2.2", "mypy~=1.7.1"]
testing = ["pytest~=7.0", "pytest-cov~=2.7,<2.11", "coverage~=6.0"]
[project.urls]
Source = "https://github.com/edan-bainglass/aiida-quantum-transport"
[tool.coverage.run]
# Configuration of [coverage.py](https://coverage.readthedocs.io)
# reporting which lines of your plugin are covered by tests
source = ["src/aiida_quantum_transport"]
[tool.flit.module]
name = "aiida_quantum_transport"
[tool.mypy]
ignore_missing_imports = true
[tool.pytest.ini_options]
filterwarnings = [
"ignore::DeprecationWarning:aiida:",
"ignore:Creating AiiDA configuration folder:",
"ignore::DeprecationWarning:plumpy:",
"ignore::DeprecationWarning:yaml:"
]
# Configuration for [pytest](https://docs.pytest.org)
python_files = "test_*.py"
[tool.ruff]
ignore = [
"E501", # line too long
"F403", # Star imports unable to detect undefined names
"F405", # Import may be undefined or defined from star imports
"N802", # Uppercase functions
"N803", # Uppercase parameters
"N806", # Uppercase variables
"PLR0911", # Too many return statements
"PLR0912", # Too many branches
"PLR0913", # Too many arguments in function definition
"PLR0915", # Too many statements
"PLR2004", # Magic value used in comparison
"RUF005", # Consider iterable unpacking instead of concatenation
"RUF012"
]
line-length = 88
select = [
"E", # pydocstyle
"W", # pydocstyle
"F", # pyflakes
"I", # isort
"N", # pep8-naming
"PLC", # pylint-convention
"PLE", # pylint-error
"PLR", # pylint-refactor
"PLW", # pylint-warning
"RUF"
]
[tool.ruff.format]
quote-style = "double"
[tool.tox]
legacy_tox_ini = """
[tox]
envlist = py39
[testenv]
usedevelop=True
[testenv:py{39,310}]
description = Run the test suite against a python version
extras = testing
commands = pytest {posargs}
[testenv:py{39,310}-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"
"""