pyproject.toml

[build-system]
requires = ["flit_core >=3.4,<4"]
build-backend = "flit_core.buildapi"

[project]
name = "aiida-fleur"
dynamic = ["version", "description"]  # read from aiida_fleur/__init__.py
authors = [{name = "The JuDFT team", email = "j.broeder@fz-juelich.de"}]
readme = "README.md"
license = {file = "LICENSE"}
classifiers = [
            "Framework :: AiiDA",
            "License :: OSI Approved :: MIT License",
            "Operating System :: POSIX :: Linux",
            "Operating System :: MacOS :: MacOS X",
            "Programming Language :: Python :: 3",
            "Programming Language :: Python :: 3.8",
            "Programming Language :: Python :: 3.9",
            "Programming Language :: Python :: 3.10",
            "Programming Language :: Python :: 3.11",
            "Environment :: Plugins",
            "Intended Audience :: Science/Research",
            "Topic :: Scientific/Engineering :: Physics",
            "Natural Language :: English"
        ]
keywords = ['fleur', 'aiida', 'inpgen', 'workflows', 'flapw', 'juelich', 'dft', 'all-electron']
requires-python = ">=3.8"
dependencies = [
            "aiida-core[atomic_tools]>=2.0.1,<3.0.0",
            "lxml~=4.8",
            "numpy~=1.16,>=1.16.4",
            "sympy",
            "masci-tools~=0.13",
            "future",
            "pyhull",
            "more_itertools",
            "MarkupSafe<2.1.0"
        ]

[project.optional-dependencies]
graphs = [
        "matplotlib",
        "masci-tools[bokeh-plots]"
    ]
docs = [
    "sphinx~=4.0",
    "sphinx_rtd_theme",
    "sphinx-click",
    "myst-parser~=0.15.2"
    ]
testing = [
    "pytest>=2.9",
    "pytest-timeout",
    "pytest-cov~=3.0",  #For reading configuration from pyproject.toml
    "pytest-mpl>=0.12",
    "pgtest",
    "pytest-regressions>=1.0"
    ]
pre-commit = [
    "pre-commit>=2.6.0",
    "yapf~=0.30",
    "pylint>=2.5",
    "mypy==0.990",
    "types-PyYAML",
    "lxml-stubs~=0.4"
    ]
dev = [
    'bumpver'
]

[project.scripts]
aiida-fleur = "aiida_fleur.cmdline:cmd_root"

[project.urls]
Home = "https://aiida-fleur..readthedocs.io"
Documentation = "https://aiida-fleur.readthedocs.io"
Source = "https://github.com/JuDFTteam/aiida-fleur"

[project.entry-points."aiida.data"]
"fleur.fleurinp" = "aiida_fleur.data.fleurinp:FleurinpData"

[project.entry-points."aiida.calculations"]
"fleur.fleur" = "aiida_fleur.calculation.fleur:FleurCalculation"
"fleur.inpgen" = "aiida_fleur.calculation.fleurinputgen:FleurinputgenCalculation"

[project.entry-points."aiida.parsers"]
"fleur.fleurparser" = "aiida_fleur.parsers.fleur:FleurParser"
"fleur.fleurinpgenparser" = "aiida_fleur.parsers.fleur_inputgen:Fleur_inputgenParser"

[project.entry-points."aiida.workflows"]
"fleur.scf" = "aiida_fleur.workflows.scf:FleurScfWorkChain"
"fleur.dos" = "aiida_fleur.workflows.dos:fleur_dos_wc"
"fleur.banddos" = "aiida_fleur.workflows.banddos:FleurBandDosWorkChain"
"fleur.orbcontrol" = "aiida_fleur.workflows.orbcontrol:FleurOrbControlWorkChain"
"fleur.strain" = "aiida_fleur.workflows.strain:FleurStrainWorkChain"
"fleur.eos" = "aiida_fleur.workflows.eos:FleurEosWorkChain"
"fleur.cfcoeff" = "aiida_fleur.workflows.cfcoeff:FleurCFCoeffWorkChain"
"fleur.init_cls" = "aiida_fleur.workflows.initial_cls:FleurInitialCLSWorkChain"
"fleur.corehole" = "aiida_fleur.workflows.corehole:FleurCoreholeWorkChain"
"fleur.mae" = "aiida_fleur.workflows.mae:FleurMaeWorkChain"
"fleur.mae_conv" = "aiida_fleur.workflows.mae_conv:FleurMaeConvWorkChain"
"fleur.ssdisp" = "aiida_fleur.workflows.ssdisp:FleurSSDispWorkChain"
"fleur.ssdisp_conv" = "aiida_fleur.workflows.ssdisp_conv:FleurSSDispConvWorkChain"
"fleur.dmi" = "aiida_fleur.workflows.dmi:FleurDMIWorkChain"
"fleur.relax" = "aiida_fleur.workflows.relax:FleurRelaxWorkChain"
"fleur.relax_torque" = "aiida_fleur.workflows.relax_torque:FleurRelaxTorqueWorkChain"
"fleur.create_magnetic" = "aiida_fleur.workflows.create_magnetic_film:FleurCreateMagneticWorkChain"
"fleur.base_relax" = "aiida_fleur.workflows.base_relax:FleurBaseRelaxWorkChain"
"fleur.base" = "aiida_fleur.workflows.base_fleur:FleurBaseWorkChain"

[tool.coverage.run]
omit = [
    "venv/*",
]

[tool.flit.module]
name = "aiida_fleur"

[tool.flit.sdist]
exclude = ['tests/']

[tool.mypy]
python_version = "3.8"
warn_unused_ignores = true
warn_redundant_casts = true
no_implicit_optional = true
show_error_codes = true
warn_no_return = true
disallow_incomplete_defs = true
disallow_subclassing_any = true

[[tool.mypy.overrides]]
module = [
    'ruamel.*',
    'pymatgen',
    'plumpy'
]
follow_imports = 'skip'
ignore_missing_imports = true

[tool.pylint.basic]
good-names = [
    "_",
    "x",
    "y",
    "z",
    "i",
    "j",
    "k",
]
no-docstring-rgx = "^_"
docstring-min-length = 5

[tool.pylint.classes]
exclude-protected = [
    "_asdict",
    "_fields",
    "_replace",
    "_source",
    "_make",
    "_Element",
    "_ElementTree",
    "_pprint_dict",
    "_pprint_set",
    "_dispatch"
    ]

[tool.pylint.design]
max-locals = 20

[tool.pylint.format]
max-line-length = 120

[tool.pylint.messages_control]
disable = [
    "too-few-public-methods",
    "too-many-public-methods",
    "wrong-import-position",
    "line-too-long",
    "locally-disabled",
    "wildcard-import",
    "too-many-instance-attributes",
    "fixme",
    "len-as-condition",
    "wrong-import-order",
    "import-outside-toplevel",
    "duplicate-code",
    "invalid-name",
    "unused-variable",
    "unused-argument",
    "unused-import",
    "missing-function-docstring",
    "too-many-locals",
    "too-many-branches",
    "c-extension-no-member",
    "too-many-statements",
    "too-many-nested-blocks",
    "too-many-lines",
    "too-many-return-statements",
    "too-many-arguments",
    "pointless-string-statement",
    "no-member",
    "consider-using-f-string",
    "no-else-raise", # FIXME ?
    "no-else-return", # FIXME ?
    "inconsistent-return-statements",
    "protected-access",
    "unexpected-keyword-arg",
    "missing-module-docstring",
    "unsubscriptable-object", #QueryBuilder outputs always raise this??
    "superfluous-parens", # FIXME ?
]

[tool.pytest.ini_options]
minversion = "6.0"
addopts = "--mpl --cov=aiida_fleur --cov=tests --cov-report xml"
mpl-results-path = "mpl-results"
testpaths = [
    "tests",
]

[tool.yapf]
based_on_style = "google"
column_limit = 120
coalesce_brackets = true
align_closing_bracket_with_visual_indent = true
split_arguments_when_comma_terminated = true
indent_dictionary_value = false

[bumpver]
current_version = "2.0.0"
version_pattern = "MAJOR.MINOR.PATCH[TAGNUM]"
commit_message = "bump version {old_version} -> {new_version}"
commit = true
tag = false
push = false

[bumpver.file_patterns]
"aiida_fleur/__init__.py" = [
    "__version__ = '{version}'",
]