pyproject.toml

[build-system]
# build the package with [flit](https://flit.readthedocs.io)
requires = ["flit_core >=3.4,<4"]
build-backend = "flit_core.buildapi"

[project]
# See https://www.python.org/dev/peps/pep-0621/
name = "aiida-vasp"
dynamic = ["version"]  # read from aiida_vasp/__init__.py
description = "AiiDA plugin for running VASP calculations and workflows."
authors = [{name = "Espen Flage-Larsen", email = "espen.flage-larsen@sigma2.no"}]
readme = "README.rst"
license = {file = "LICENSE.txt"}
classifiers = [
    "Programming Language :: Python",
    "Intended Audience :: Science/Research",
    "Natural Language :: English",
    "Framework :: AiiDA",
    "Development Status :: 5 - Production/Stable",
	"Environment :: Plugins",
	"Intended Audience :: Science/Research",
	"License :: OSI Approved :: MIT License",
	"Programming Language :: Python :: 3.9",
	"Programming Language :: Python :: 3.10",
	"Programming Language :: Python :: 3.11",
	"Topic :: Scientific/Engineering :: Physics",
	"Topic :: Scientific/Engineering :: Chemistry",
	"Framework :: AiiDA"
]
keywords = ["aiida", "plugin"]
requires-python = ">=3.9"
dependencies = [
	"aiida-core[atomic_tools]~=2.4",
	"lxml",
	"packaging",
	"parsevasp~=3.2"
]

[project.urls]
Source = "https://github.com/aiida-vasp/aiida-vasp"

[project.optional-dependencies]
tests = [
    "aiida-core[tests]~=2.4",
    "tox>=3.23.0",
    "virtualenv>20"
]
pre-commit = [
    "tox>=3.23.0",
    "virtualenv>20",
    "pre-commit>=2.2,<4.0",
    "pylint~=2.15.0",
    "sphinx-lint~=0.6"
]
docs = [
    "aiida-core[docs]~=2.4",
    "sphinx-autobuild",
    "sphinx-lint",
    "sphinx-rtd-theme",
    "sphinxcontrib-apidoc",
    "sphinxext.remoteliteralinclude"
]
graphs = [
    "matplotlib"
]

[project.entry-points."aiida.cmdline.data"]
"vasp-potcar" = "aiida_vasp.commands.potcar:potcar"

[project.entry-points."aiida.calculations"]
"vasp.vasp" = "aiida_vasp.calcs.vasp:VaspCalculation"
"vasp.neb" = "aiida_vasp.calcs.neb:VaspNEBCalculation"
"vasp.vasp2w90" = "aiida_vasp.calcs.vasp2w90:Vasp2w90Calculation"
"vasp.immigrant" = "aiida_vasp.calcs.immigrant:VaspImmigrant"

[project.entry-points."aiida.data"]
"vasp.archive" = "aiida_vasp.data.archive:ArchiveData"
"vasp.chargedensity" = "aiida_vasp.data.chargedensity:ChargedensityData"
"vasp.wavefun" = "aiida_vasp.data.wavefun:WavefunData"
"vasp.potcar" = "aiida_vasp.data.potcar:PotcarData"
"vasp.potcar_file" = "aiida_vasp.data.potcar:PotcarFileData"

[project.entry-points."aiida.parsers"]
"vasp.vasp" = "aiida_vasp.parsers.vasp:VaspParser"
"vasp.neb" = "aiida_vasp.parsers.neb:VtstNebParser"
"vasp.vasp2w90" = "aiida_vasp.parsers.vasp2w90:Vasp2w90Parser"

[project.entry-points."aiida.workflows"]
"vasp.vasp" = "aiida_vasp.workchains.vasp:VaspWorkChain"
"vasp.converge" = "aiida_vasp.workchains.converge:ConvergeWorkChain"
"vasp.bands" = "aiida_vasp.workchains.bands:BandsWorkChain"
"vasp.master" = "aiida_vasp.workchains.master:MasterWorkChain"
"vasp.relax" = "aiida_vasp.workchains.relax:RelaxWorkChain"
"vasp.neb" = "aiida_vasp.workchains.neb:VaspNEBWorkChain"
"vasp.immigrant" = "aiida_vasp.workchains.immigrant:VaspImmigrantWorkChain"

[project.entry-points."aiida.groups"]
"vasp.potcar" = "aiida_vasp.data.potcar:PotcarGroup"

[project.scripts]
"mock-vasp" = "aiida_vasp.commands.mock_vasp:mock_vasp"
"mock-vasp-strict" = "aiida_vasp.commands.mock_vasp:mock_vasp_strict"

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

[tool.pylint.format]
max-line-length = 140

[tool.pylint.messages_control]
disable = [
    "raw-checker-failed",
    "bad-inline-option",
    "locally-disabled",
    "file-ignored",
    "suppressed-message",
    "useless-suppression",
    "deprecated-pragma",
    "R0801",
    "consider-using-f-string",
    "no-name-in-module",
    "missing-function-docstring",
    "too-many-locals",
    "missing-class-docstring",
    "too-few-public-methods",
    "too-many-arguments",
    "too-many-public-methods",
    "missing-module-docstring",
    "too-many-ancestors",
    "too-many-lines"
]

[tool.pytest.ini_options]
# Configuration for [pytest](https://docs.pytest.org)
python_files = "test_*.py example_*.py"
filterwarnings = [
    "ignore:POTCAR data with symbol .* does not match any VASP",
    "ignore:Using or importing the ABCs from 'collections' instead of from 'collections.abc' in deprecated",
    "ignore::DeprecationWarning:babel:",
    "ignore::DeprecationWarning:django:",
    "ignore::DeprecationWarning:frozendict:",
    "ignore::DeprecationWarning:sqlalchemy:",
    "ignore::DeprecationWarning:yaml:",
    "ignore::DeprecationWarning:pymatgen:",
    "ignore::DeprecationWarning:jsonbackend:",
    "ignore::DeprecationWarning:reentry:",
    "ignore::DeprecationWarning:past:",
    "ignore::DeprecationWarning:pkg_resources:",
    "ignore::pytest.PytestCollectionWarning",
    "ignore::DeprecationWarning:numpy:",
    "ignore::DeprecationWarning:pandas:",
    "ignore::DeprecationWarning:scipy:",
    "ignore::DeprecationWarning:networkx:",
    "ignore::DeprecationWarning:ase:",
    "ignore::DeprecationWarning:aiida:",
    "ignore::DeprecationWarning:plumpy:"
]

[tool.coverage.run]
# Configuration of [coverage.py](https://coverage.readthedocs.io)
# reporting which lines of your plugin are covered by tests
source=["aiida_vasp"]

[tool.isort]
# Configuration of [isort](https://isort.readthedocs.io)
line_length = 120
force_sort_within_sections = true
sections = ['FUTURE', 'STDLIB', 'THIRDPARTY', 'AIIDA', 'FIRSTPARTY', 'LOCALFOLDER']
known_aiida = ['aiida']
# this configuration is compatible with yapf
multi_line_output = 3
include_trailing_comma = true

[tool.yapf]
# Configuration of [yapf](https://github.com/google/yapf)
based_on_style = "google"
column_limit = 120
dedent_closing_brackets = true
coalesce_brackets = true
align_closing_bracket_with_visual_indent = true
split_arguments_when_comma_terminated = true
indent_dictionary_value = false

[tool.tox]
legacy_tox_ini = """
[tox]
envlist = pre-commit,{3.9,3.10,3.11}-aiida_vasp
requires = virtualenv >= 20
isolated_build = True

[testenv]
setenv = AIIDA_PATH={toxworkdir}/.aiida
allowlist_externals =
                    mkdir
                    rm
commands =
	 mkdir -p {toxworkdir}/.aiida
	 pytest {posargs}
	 rm -r {toxworkdir}/.aiida
extras = tests

[testenv:pre-commit]
allowlist_externals = bash
commands = bash -ec 'pre-commit run --all-files || ( git diff; git status; exit 1; )'
extras =
       pre-commit
       tests
"""



[tool.ruff]
exclude = [
    "cookiecutters",
    "tutorials",
    ".bzr",
    ".direnv",
    ".eggs",
    ".git",
    ".git-rewrite",
    ".hg",
    ".ipynb_checkpoints",
    ".mypy_cache",
    ".nox",
    ".pants.d",
    ".pyenv",
    ".pytest_cache",
    ".pytype",
    ".ruff_cache",
    ".svn",
    ".tox",
    ".venv",
    ".vscode",
    "__pypackages__",
    "_build",
    "buck-out",
    "build",
    "dist",
    "node_modules",
    "site-packages",
    "venv",
]

line-length = 120

[tool.ruff.format]
quote-style = 'single'

[tool.ruff.lint]
ignore = [
  'F403',  # Star imports unable to detect undefined names
  'F405',  # Import may be undefined or defined from star imports
  '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'  # Mutable class attributes should be annotated with `typing.ClassVar`
]
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'  # ruff
]


[tool.ruff.lint.per-file-ignores]
"**/tests/*" = ["F403"]