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pyproject.toml
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pyproject.toml
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[build-system]
requires = [ "setuptools>=61.2",]
build-backend = "setuptools.build_meta"
[project]
name = "aiida-kkr"
version = "2.3.0-dev3"
description = "AiiDA plugin for the JuKKR codes"
classifiers = [
"License :: OSI Approved :: MIT License",
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3.7",
"Programming Language :: Python :: 3.8",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Development Status :: 4 - Beta",
"Environment :: Plugins",
"Intended Audience :: Science/Research",
"Topic :: Scientific/Engineering :: Physics",
"Natural Language :: English",
"Framework :: AiiDA",
]
dependencies = [
"aiida-core >= 2.0.0,<3.0.0",
"masci-tools >= 0.4.8.dev5,<1.0.0",
"seekpath >= 1.9.2",
"ase",
"pymatgen",
]
license = {file = "LICENSE.txt"}
keywords = [
"material science",
"aiida",
"dft",
"all-electron",
"kkr",
]
[[project.authors]]
name = "Philipp Ruessmann"
email = "[email protected]"
[[project.authors]]
name = "Jens Broeder"
email = "[email protected]"
[[project.authors]]
name = "Fabian Bertoldo"
email = "[email protected]"
[project.readme]
file = "README.md"
content-type = "text/markdown"
[project.urls]
Homepage = "https://github.com/JuDFTteam/aiida-kkr"
Download = "https://github.com/JuDFTteam/aiida-kkr"
Documentation = "https://aiida-kkr.readthedocs.io"
[project.optional-dependencies]
pre-commit = [
"pre-commit==4.0.1",
"yapf==0.43.0",
"pylint==1.9.4; python_version<'3.0'",
"pylint==3.3.1; python_version>='3.0'",
]
testing = [
"pgtest >= 1.3.0",
"pytest-xdist",
"pytest-cov >= 2.5.0",
"pytest-mpl >= 0.10",
"pytest-timeout >= 1.3.3",
"pytest-regressions >= 1.0",
"MarkupSafe < 3.1.0"
]
docs = [
"Sphinx >= 1.8.2",
"sphinx_rtd_theme >= 0.4.2",
]
devtools = [
"bump2version >= 0.5.10",
]
widgets = [
"ase_notebook",
]
[project.scripts]
aiida-kkr = "aiida_kkr.cmdline:cmd_root"
[tool.setuptools]
include-package-data = false
[project.entry-points."aiida.calculations"]
"kkr.voro" = "aiida_kkr.calculations.voro:VoronoiCalculation"
"kkr.kkr" = "aiida_kkr.calculations.kkr:KkrCalculation"
"kkr.kkrimp" = "aiida_kkr.calculations.kkrimp:KkrimpCalculation"
"kkr.kkrnano" = "aiida_kkr.calculations.kkrnano:KKRnanoCalculation"
"kkr.kkrimporter" = "aiida_kkr.calculations.kkrimporter:KkrImporterCalculation"
[project.entry-points."aiida.parsers"]
"kkr.voroparser" = "aiida_kkr.parsers.voro:VoronoiParser"
"kkr.kkrparser" = "aiida_kkr.parsers.kkr:KkrParser"
"kkr.kkrimpparser" = "aiida_kkr.parsers.kkrimp:KkrimpParser"
"kkr.kkrnanoparser" = "aiida_kkr.parsers.kkrnano:KKRnanoParser"
"kkr.kkrimporterparser" = "aiida_kkr.parsers.kkrimporter:KkrImporterParser"
[project.entry-points."aiida.data"]
"kkr.strucwithpot" = "aiida_kkr.data.strucwithpot:StrucWithPotData"
[project.entry-points."aiida.workflows"]
"kkr.scf" = "aiida_kkr.workflows.kkr_scf:kkr_scf_wc"
"kkr.dos" = "aiida_kkr.workflows.dos:kkr_dos_wc"
"kkr.bs" = "aiida_kkr.workflows.bs:kkr_bs_wc"
"kkr.eos" = "aiida_kkr.workflows.eos:kkr_eos_wc"
"kkr.startpot" = "aiida_kkr.workflows.voro_start:kkr_startpot_wc"
"kkr.gf_writeout" = "aiida_kkr.workflows.gf_writeout:kkr_flex_wc"
"kkr.imp" = "aiida_kkr.workflows.kkr_imp:kkr_imp_wc"
"kkr.imp_sub" = "aiida_kkr.workflows.kkr_imp_sub:kkr_imp_sub_wc"
"kkr.imp_dos" = "aiida_kkr.workflows.kkr_imp_dos:kkr_imp_dos_wc"
"kkr.imp_BdG" = "aiida_kkr.workflows.imp_BdG:kkrimp_BdG_wc"
"kkr.decimation" = "aiida_kkr.workflows._decimation:kkr_decimation_wc"
"kkr.jij" = "aiida_kkr.workflows.jijs:kkr_jij_wc"
"kkr.combine_imp" = "aiida_kkr.workflows._combine_imps:combine_imps_wc"
"kkr.STM" = "aiida_kkr.workflows.kkr_STM:kkr_STM_wc"
[tool.setuptools.packages.find]
namespaces = false
include = ["aiida_kkr*"]
exclude = ["docs*", "tests*"]