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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-quantumespresso'
dynamic = ['version']
description = 'The official AiiDA plugin for Quantum ESPRESSO'
authors = [{name = 'The AiiDA team', email = '[email protected]'}]
readme = 'README.md'
license = {file = 'LICENSE.txt'}
classifiers = [
'Development Status :: 5 - Production/Stable',
'Framework :: AiiDA',
'License :: OSI Approved :: MIT License',
'Programming Language :: Python',
'Programming Language :: Python :: 3.8',
'Programming Language :: Python :: 3.9',
'Programming Language :: Python :: 3.10',
'Programming Language :: Python :: 3.11',
]
keywords = ['aiida', 'workflows']
requires-python = '>=3.8'
dependencies = [
'aiida_core[atomic_tools]~=2.3',
'aiida-pseudo~=1.1',
'click~=8.0',
'importlib_resources',
'jsonschema',
'numpy',
'pydantic~=2.0',
'packaging',
'qe-tools~=2.0',
'xmlschema~=2.0'
]
[project.urls]
Home = 'https://github.com/aiidateam/aiida-quantumespresso'
Source = 'https://github.com/aiidateam/aiida-quantumespresso'
Documentation = 'https://aiida-quantumespresso.readthedocs.io'
[project.optional-dependencies]
docs = [
'sphinx~=6.2.1',
'sphinx-copybutton~=0.5.2',
'sphinx-book-theme~=1.0.1',
'sphinx-click~=4.4.0',
'sphinx-design~=0.4.1',
'sphinxcontrib-details-directive~=0.1.0',
'sphinx-autoapi~=3.0.0',
'myst_parser~=1.0.0',
]
pre-commit = [
'pre-commit~=2.17',
'pylint~=2.17.2',
'pylint-aiida~=0.1.1',
'toml',
]
tests = [
'pgtest~=1.3',
'pytest~=6.0',
'pytest-regressions~=2.3'
]
[project.scripts]
aiida-quantumespresso = 'aiida_quantumespresso.cli:cmd_root'
[project.entry-points.'aiida.calculations']
'quantumespresso.cp' = 'aiida_quantumespresso.calculations.cp:CpCalculation'
'quantumespresso.create_kpoints_from_distance' = 'aiida_quantumespresso.calculations.functions.create_kpoints_from_distance:create_kpoints_from_distance'
'quantumespresso.create_magnetic_configuration' = 'aiida_quantumespresso.calculations.functions.create_magnetic_configuration:create_magnetic_configuration'
'quantumespresso.merge_ph_outputs' = 'aiida_quantumespresso.calculations.functions.merge_ph_outputs:merge_ph_outputs'
'quantumespresso.dos' = 'aiida_quantumespresso.calculations.dos:DosCalculation'
'quantumespresso.epw' = 'aiida_quantumespresso.calculations.epw:EpwCalculation'
'quantumespresso.matdyn' = 'aiida_quantumespresso.calculations.matdyn:MatdynCalculation'
'quantumespresso.namelists' = 'aiida_quantumespresso.calculations.namelists:NamelistsCalculation'
'quantumespresso.neb' = 'aiida_quantumespresso.calculations.neb:NebCalculation'
'quantumespresso.ph' = 'aiida_quantumespresso.calculations.ph:PhCalculation'
'quantumespresso.pp' = 'aiida_quantumespresso.calculations.pp:PpCalculation'
'quantumespresso.projwfc' = 'aiida_quantumespresso.calculations.projwfc:ProjwfcCalculation'
'quantumespresso.pw' = 'aiida_quantumespresso.calculations.pw:PwCalculation'
'quantumespresso.pw2gw' = 'aiida_quantumespresso.calculations.pw2gw:Pw2gwCalculation'
'quantumespresso.pw2wannier90' = 'aiida_quantumespresso.calculations.pw2wannier90:Pw2wannier90Calculation'
'quantumespresso.pwimmigrant' = 'aiida_quantumespresso.calculations.pwimmigrant:PwimmigrantCalculation'
'quantumespresso.q2r' = 'aiida_quantumespresso.calculations.q2r:Q2rCalculation'
'quantumespresso.seekpath_structure_analysis' = 'aiida_quantumespresso.calculations.functions.seekpath_structure_analysis:seekpath_structure_analysis'
'quantumespresso.xspectra' = 'aiida_quantumespresso.calculations.xspectra:XspectraCalculation'
'quantumespresso.open_grid' = 'aiida_quantumespresso.calculations.open_grid:OpenGridCalculation'
'quantumespresso.bands' = 'aiida_quantumespresso.calculations.bands:BandsCalculation'
[project.entry-points.'aiida.data']
'quantumespresso.force_constants' = 'aiida_quantumespresso.data.force_constants:ForceConstantsData'
'quantumespresso.hubbard_structure' = 'aiida_quantumespresso.data.hubbard_structure:HubbardStructureData'
[project.entry-points.'aiida.parsers']
'quantumespresso.cp' = 'aiida_quantumespresso.parsers.cp:CpParser'
'quantumespresso.dos' = 'aiida_quantumespresso.parsers.dos:DosParser'
'quantumespresso.matdyn' = 'aiida_quantumespresso.parsers.matdyn:MatdynParser'
'quantumespresso.neb' = 'aiida_quantumespresso.parsers.neb:NebParser'
'quantumespresso.ph' = 'aiida_quantumespresso.parsers.ph:PhParser'
'quantumespresso.pp' = 'aiida_quantumespresso.parsers.pp:PpParser'
'quantumespresso.projwfc' = 'aiida_quantumespresso.parsers.projwfc:ProjwfcParser'
'quantumespresso.pw' = 'aiida_quantumespresso.parsers.pw:PwParser'
'quantumespresso.pw2gw' = 'aiida_quantumespresso.parsers.pw2gw:Pw2gwParser'
'quantumespresso.q2r' = 'aiida_quantumespresso.parsers.q2r:Q2rParser'
'quantumespresso.pw2wannier90' = 'aiida_quantumespresso.parsers.pw2wannier90:Pw2wannier90Parser'
'quantumespresso.xspectra' = 'aiida_quantumespresso.parsers.xspectra:XspectraParser'
'quantumespresso.open_grid' = 'aiida_quantumespresso.parsers.open_grid:OpenGridParser'
'quantumespresso.bands' = 'aiida_quantumespresso.parsers.bands:BandsParser'
[project.entry-points.'aiida.tools.calculations']
'quantumespresso.pw' = 'aiida_quantumespresso.tools.calculations.pw:PwCalculationTools'
[project.entry-points.'aiida.tools.data.orbitals']
'spinorbithydrogen' = 'aiida_quantumespresso.tools.data.orbital.spinorbithydrogen:SpinorbitHydrogenOrbital'
'noncollinearhydrogen' = 'aiida_quantumespresso.tools.data.orbital.noncollinearhydrogen:NoncollinearHydrogenOrbital'
[project.entry-points.'aiida.workflows']
'quantumespresso.ph.base' = 'aiida_quantumespresso.workflows.ph.base:PhBaseWorkChain'
'quantumespresso.pw.base' = 'aiida_quantumespresso.workflows.pw.base:PwBaseWorkChain'
'quantumespresso.pw.relax' = 'aiida_quantumespresso.workflows.pw.relax:PwRelaxWorkChain'
'quantumespresso.pw.bands' = 'aiida_quantumespresso.workflows.pw.bands:PwBandsWorkChain'
'quantumespresso.q2r.base' = 'aiida_quantumespresso.workflows.q2r.base:Q2rBaseWorkChain'
'quantumespresso.matdyn.base' = 'aiida_quantumespresso.workflows.matdyn.base:MatdynBaseWorkChain'
'quantumespresso.pdos' = 'aiida_quantumespresso.workflows.pdos:PdosWorkChain'
'quantumespresso.xspectra.base' = 'aiida_quantumespresso.workflows.xspectra.base:XspectraBaseWorkChain'
'quantumespresso.xps' = 'aiida_quantumespresso.workflows.xps:XpsWorkChain'
'quantumespresso.xspectra.core' = 'aiida_quantumespresso.workflows.xspectra.core:XspectraCoreWorkChain'
'quantumespresso.xspectra.crystal' = 'aiida_quantumespresso.workflows.xspectra.crystal:XspectraCrystalWorkChain'
'quantumespresso.bands.base' = 'aiida_quantumespresso.workflows.bands.base:BandsBaseWorkChain'
[tool.flit.module]
name = 'aiida_quantumespresso'
[tool.flit.sdist]
exclude = [
'docs/',
'tests/',
]
[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 # this configuration is compatible with yapf
[tool.pydocstyle]
ignore = [
'D104',
'D202',
'D203',
'D213'
]
[tool.pylint.master]
load-plugins = ['pylint_aiida','pylint.extensions.no_self_use']
[tool.pylint.format]
max-line-length = 120
[tool.pylint.tool-check]
generated-members = 'self.exit_codes.*'
[tool.pylint.messages_control]
disable = [
'duplicate-code',
'fixme',
'inconsistent-return-statements',
'import-outside-toplevel',
'locally-disabled',
'logging-format-interpolation',
'no-else-raise',
'too-many-arguments',
'too-many-ancestors',
'too-many-branches',
'too-many-locals',
'use-dict-literal',
]
[tool.pylint.basic]
good-names = [
'i',
'j',
'k',
'SsspFamily',
'StructureData',
'SinglefileData',
'UpfData',
'HpCalculation',
'PwCalculation',
]
[tool.pytest.ini_options]
minversion = '6.0'
testpaths = [
'tests',
]
filterwarnings = [
'ignore:Object of type .* not in session, .* operation along .* will not proceed:sqlalchemy.exc.SAWarning',
'ignore:Creating AiiDA configuration folder.*:UserWarning',
'ignore::DeprecationWarning:frozendict:',
'ignore::DeprecationWarning:pkg_resources:',
'ignore::DeprecationWarning:sqlalchemy_utils:',
]
[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
[tool.tox]
legacy_tox_ini = """
[tox]
envlist =
py{38,39,310,311}
py38-pre-commit
[testenv]
description = Run the pytest tests
usedevelop=True
extras = tests
commands = pytest {posargs}
[testenv:py38-pre-commit]
description = Run the pre-commit checks
extras =
tests
pre-commit
commands = pre-commit run {posargs}
"""