pyproject.toml

[project]
name = "aiida-yambo"
version = "3.0.0"
description = "YAMBO plugin and workflows for AiiDA"
keywords = ["yambo aiida workflows"]
readme = "README.md"
authors = [
    {name = "Miki Bonacci, Michael Atambo, Antimo Marrazzo, Prandini Gianluca, Nicola Spallanzani", email = "miki.bonacci@psi.ch"},
]
classifiers = [
    "Environment :: Plugins",
    "Framework :: AiiDA",
    "License :: OSI Approved :: MIT License",
    "Programming Language :: Python",
    "Topic :: Scientific/Engineering :: Physics",
]
requires-python = ">=3.7"
dependencies = [
    "aiida-quantumespresso>=3.0.0a6,<4.5",
    "aiida_core[atomic_tools]>=2.4.1,<3",
    "h5py",
    "netcdf4",
    "numpy>=1.20.1",
    "pandas>=2",
    "pyyaml~=6.0",
    "xarray",
    "yambopy @ git+https://github.com/yambo-code/yambopy@aiida-parsing#egg=yambopy",
]
license = {text = "MIT"}

[project.urls]
Homepage = "https://github.com/yambo-code/yambo-aiida"

[project.optional-dependencies]
docs = [
    "docutils",
    'sphinx~=6.2.1',
    'sphinx-copybutton~=0.5.2',
    'sphinx-book-theme~=1.0.1',
    'sphinx-design~=0.4.1',
    'sphinxcontrib-details-directive~=0.1.0',
    'sphinx-autoapi~=3.0.0',
    'myst_parser~=1.0.0',
    'sphinx-togglebutton',
    "versioneer",
    "versioneer[toml]",
    "Cython",
    'myst-nb@git+https://github.com/executablebooks/MyST-NB.git',
    "yambopy @ git+https://github.com/yambo-code/yambopy@aiida-parsing#egg=yambopy",

]
tests = [
    "pytest",
]
pre-commit = [
    "pre-commit==1.11.0",
    "prospector==0.12.11",
    "pylint==1.9.3",
    "yapf==0.24.0",
]

[project.entry-points]
[project.entry-points."aiida.calculations"]
"yambo.yambo" = "aiida_yambo.calculations.yambo:YamboCalculation"
"yambo.ypp" = "aiida_yambo.calculations.ypp:YppCalculation"

[project.entry-points."aiida.parsers"]
"yambo.yambo" = "aiida_yambo.parsers.parsers:YamboParser"
"yambo.ypp" = "aiida_yambo.parsers.yppparser:YppParser"

[project.entry-points."aiida.workflows"]
"yambo.yambo.yamboconvergence" = "aiida_yambo.workflows.yamboconvergence:YamboConvergence"
"yambo.yambo.yamborestart" = "aiida_yambo.workflows.yamborestart:YamboRestart"
"yambo.yambo.yambowf" = "aiida_yambo.workflows.yambowf:YamboWorkflow"
"yambo.ypp.ypprestart" = "aiida_yambo.workflows.ypprestart:YppRestart"

[build-system]
requires = ["pdm-backend"]
build-backend = "pdm.backend"