pyproject.toml

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

[project]
name = "ase-fleur"
dynamic = ["version"]  # read from masci_tools/__init__.py
description = "Package adding IO/calculator functionalities for the FLEUR code to the ase package."
authors = [{name = "The JuDFT team", email = "he.janssen@fz-juelich.de"}]
readme = "README.md"
license = {file = "LICENSE"}
classifiers = [
        "Programming Language :: Python :: 3",
        "Programming Language :: Python :: 3.7",
        "Programming Language :: Python :: 3.8",
        "Programming Language :: Python :: 3.9",
        "Programming Language :: Python :: 3.10",
        "Programming Language :: Python :: 3.11",
        "Development Status :: 4 - Beta",
        "Intended Audience :: Science/Research",
        "License :: OSI Approved :: MIT License",
        "Operating System :: OS Independent",
        "Topic :: Scientific/Engineering :: Information Analysis",
        "Topic :: Scientific/Engineering :: Physics",
        "Topic :: Scientific/Engineering :: Chemistry",
    ]

keywords = ['ase', 'fleur']
requires-python = ">=3.7"
dependencies = [
            'ase>=3.23.0b1',
            'masci_tools~=0.13',
        ]

[project.optional-dependencies]
pre-commit = [
    'pre-commit>=2.6.0',
    'pylint~=2.11.1',
    ]
testing = [
    'pytest~=6.0',
    'pytest-cov~=3.0',
    ]

[project.urls]
Home = "https://github.com/JuDFTteam/ase-fleur"
Source = "https://github.com/JuDFTteam/ase-fleur"

[project.entry-points."ase.ioformats"]
"fleur-inpgen" = "ase_fleur.io:inpgen_format"
"fleur-outxml" = "ase_fleur.io:outxml_format"
"fleur-xml" = "ase_fleur.io:xml_format"

[project.entry-points."ase.calculator"]
"fleur" = "ase_fleur.calculator:Fleur"

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

[tool.pytest.ini_options]
minversion = "6.0"
addopts = "--durations=30 --quiet --cov=ase_fleur --cov=tests --cov-report xml"
testpaths = [
  "tests"
]

[tool.pydocstyle]
ignore = ["D105","D2","D4"]
match-dir="(?!(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.black]
line-length = 120
target-version = ['py38']
include = '\.pyi?$'
exclude = '''

(
  /(
      \.eggs         # exclude a few common directories in the
    | \.git          # root of the project
    | \.hg
    | \.mypy_cache
    | \.tox
    | \.venv
    | _build
    | buck-out
    | build
    | dist
  )/
)
'''

[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",
    "unnecessary-pass",
    "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"
]