pyproject.toml

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

[project]
name = 'aiida-siesta'
dynamic = ['version']  # read from aiida/__init__.py
description = "A plugin for Siesta's basic functionality within the AiiDA framework."
authors = [
    {name = 'Albero Garcia', email = 'albertog@icmab.es'},
    {name = 'Victor M. Garcia-Suarez', email = 'garciavictor@uniovi.es'},
    {name = 'Emanuele Bosoni', email = 'ebosoni@icmab.es'},
    {name = 'Vladimir Dikan', email = 'vdikan@icmab.es'},
    {name = 'Pol Febrer', email = 'pol.febrer@icn2.cat'}
]
readme = 'README.rst'
license = {file = 'LICENSE.txt'}
classifiers = [
    'Development Status :: 5 - Production/Stable',
    'Framework :: AiiDA',
    'License :: OSI Approved :: MIT License',
    'Operating System :: POSIX :: Linux',
    'Operating System :: MacOS :: MacOS X',
    'Programming Language :: Python',
    'Programming Language :: Python :: 3.8',
    'Programming Language :: Python :: 3.9',
    'Programming Language :: Python :: 3.10',
]
keywords = ['aiida', 'siesta', 'dft']
requires-python = '>=3.8'
dependencies = [
    "aiida-core>=2.0.0,<3.0.0",
    "aiida-pseudo>=0.7.0",
    "ase~=3.18",
    "seekpath~=1.9,>=1.9.3",
    "sisl",
    "aiida-optimize>=0.5.0"
]

[project.urls]
Home = 'https://github.com/siesta-project/aiida_siesta_plugin'
Source = 'https://github.com/siesta-project/aiida_siesta_plugin'
Documentation = 'http://aiida-siesta-plugin.readthedocs.io'

[project.optional-dependencies]
docs = [
    "Sphinx",
    "docutils",
    "sphinx_rtd_theme",
    "sphinx-copybutton"

]
dev = [
    'pre-commit~=2.3',
    'pylint==2.13.7',
    'pylint-aiida~=0.1',
    'pgtest~=1.3,>=1.3.1',
    'pytest>=6.0',
    'pytest-regressions~=2.2',
]

[project.entry-points.'aiida.calculations']
"siesta.siesta" = "aiida_siesta.calculations.siesta:SiestaCalculation"
"siesta.stm" = "aiida_siesta.calculations.stm:STMCalculation"

[project.entry-points.'aiida.parsers']
"siesta.parser" = "aiida_siesta.parsers.siesta:SiestaParser"
"siesta.stm" = "aiida_siesta.parsers.stm:STMParser"

[project.entry-points.'aiida.workflows']
"siesta.base" = "aiida_siesta.workflows.base:SiestaBaseWorkChain"
"siesta.eos" = "aiida_siesta.workflows.eos:EqOfStateFixedCellShape"
"siesta.bandgap" = "aiida_siesta.workflows.bandgap:BandgapWorkChain"
"siesta.stm" = "aiida_siesta.workflows.stm:SiestaSTMWorkChain"
"siesta.baseneb" = "aiida_siesta.workflows.neb_base:SiestaBaseNEBWorkChain"
"siesta.epsilon" = "aiida_siesta.workflows.epsilon:EpsilonWorkChain"
"siesta.iterator" = "aiida_siesta.workflows.iterate:SiestaIterator"
"siesta.converger" = "aiida_siesta.workflows.converge:SiestaConverger"
"siesta.sequential_converger" = "aiida_siesta.workflows.converge:SiestaSequentialConverger"
"siesta.forbasisopt" = "aiida_siesta.workflows._for_optimization:ForBasisOptWorkChain"
"siesta.simplex_basis" = "aiida_siesta.workflows.simplex_basis:SimplexBasisOptimization"
"siesta.two_step_basis_opt" = "aiida_siesta.workflows.two_steps_optimization:TwoStepsBasisOpt"
"siesta.basis_optimization" = "aiida_siesta.workflows.basis_optimization:BasisOptimizationWorkChain"

[project.entry-points.'aiida.data']
'siesta.ion' = 'aiida_siesta.data.ion:IonData'

[project.entry-points.'aiida.tools.data.orbitals']
"siesta.atomic_orbital" = "aiida_siesta.data.atomic_orbitals:SislAtomicOrbital"

[tool.flit.module]
name = 'aiida_siesta'

[tool.flit.sdist]
exclude = [
    '.github/',
    'tests/',
    'aiida_siesta/docs/',
]

[tool.flynt]
line-length = 120
fail-on-change = true

[tool.isort]
force_sort_within_sections = true
include_trailing_comma = true
line_length = 120
multi_line_output = 3

[tool.pydocstyle]
ignore = [
    'D104',
    'D200',
    'D202',
    'D203',
    'D212',
    'D213',
    'D401'
]

[tool.pylint.master]
load-plugins = ['pylint_aiida']

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

[tool.pylint.messages_control]
disable = [
    'bad-continuation',
    'duplicate-code',
    'import-outside-toplevel',
    'too-many-arguments',
    'inconsistent-return-statements',
    'raise-missing-from'
]

[tool.pylint.basic]
good-names = [
    'i',
    'j',
    'x',
    'y',
    'z',
    'l',
    'm',
    'n',
    'k',
    'v',
    'Z'
]

[tool.pylint.design]
max-locals = 25
max-returns=10
max-branches=20

[tool.pytest.ini_options]
minversion = '6.0'
testpaths = [
    'tests',
]
filterwarnings = [
    'ignore::DeprecationWarning:distutils:',
    'ignore::DeprecationWarning:frozendict:',
    'ignore::DeprecationWarning:sqlalchemy_utils:',
    'ignore::DeprecationWarning:reentry:',
    'ignore::DeprecationWarning:pkg_resources:',
]

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