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pyproject.toml
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pyproject.toml
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[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 = '[email protected]'},
{name = 'Victor M. Garcia-Suarez', email = '[email protected]'},
{name = 'Emanuele Bosoni', email = '[email protected]'},
{name = 'Vladimir Dikan', email = '[email protected]'},
{name = 'Pol Febrer', email = '[email protected]'}
]
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