pyproject.toml

[build-system]
requires = ['hatchling']
build-backend = 'hatchling.build'

[project]
name = 'aiida-quantumespresso'
dynamic = ['version']
description = 'The official AiiDA plugin for Quantum ESPRESSO'
authors = [{name = 'The AiiDA team', email = 'developers@aiida.net'}]
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 :: 3.10',
    'Programming Language :: Python :: 3.11',
    'Programming Language :: Python :: 3.12',
    'Programming Language :: Python :: 3.13',
    'Programming Language :: Python :: 3.14',
]
keywords = ['aiida', 'workflows']
requires-python = '>=3.10'
dependencies = [
    'aiida_core[atomic_tools]~=2.8',
    'aiida-pseudo>=1.7.2,<2',
    '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.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.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.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.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.calculations.monitors']
'quantumespresso.accuracy_stuck' = 'aiida_quantumespresso.tools.monitors.accuracy_stuck:monitor'

[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.bands.base' = 'aiida_quantumespresso.workflows.bands.base:BandsBaseWorkChain'
'quantumespresso.neb.base' = 'aiida_quantumespresso.workflows.neb.base:NebBaseWorkChain'

[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~=3.0.0',
]
tests = [
    'pgtest~=1.3',
    'pytest~=8.4',
    'pytest-regressions~=2.8',
]
pre-commit = [
    'pre-commit>=4.3.0',
]

[dependency-groups]
dev = [
  "aiida-quantumespresso[docs,tests,pre-commit]",
]

[tool.hatch.build.targets.wheel]
packages = ['src/aiida_quantumespresso']

[tool.hatch.build.targets.sdist]
exclude = [
  'docs/',
  'tests/',
]

[tool.hatch.version]
path = 'src/aiida_quantumespresso/__init__.py'

[tool.hatch.envs.default]
installer = 'uv'

[tool.hatch.envs.pre-commit]
features = ["pre-commit"]
scripts.install = 'pre-commit install'
scripts.run = 'pre-commit run {args}'

[tool.hatch.envs.hatch-test]
features = ["tests"]
randomize = false
parallel = false
run = "pytest {args}"

[[tool.hatch.envs.hatch-test.matrix]]
python = ["3.9", "3.10", "3.11", "3.12"]

[tool.hatch.envs.docs]
features = ["docs"]
scripts.clean = 'make -C docs clean'
scripts.build = 'make -C docs html'
scripts.view = 'make -C docs view'

[tool.ruff]
line-length = 120
lint.ignore = [
    "ARG002",  # https://docs.astral.sh/ruff/rules/unused-method-argument/
    "ARG004",  # https://docs.astral.sh/ruff/rules/unused-static-method-argument/
    "B028",    # https://docs.astral.sh/ruff/rules/no-explicit-stacklevel/
    "BLE001",  # https://docs.astral.sh/ruff/rules/blind-except/
    "EM101",   # https://docs.astral.sh/ruff/rules/raw-string-in-exception/
    "EM102",   # https://docs.astral.sh/ruff/rules/f-string-in-exception/
    "EXE001",  # https://docs.astral.sh/ruff/rules/shebang-not-executable/
    "FA100",   # https://docs.astral.sh/ruff/rules/future-rewritable-type-annotation/
    "FBT001",  # https://docs.astral.sh/ruff/rules/boolean-type-hint-positional-argument/
    "FBT002",  # https://docs.astral.sh/ruff/rules/boolean-default-value-positional-argument/
    "G004",    # https://docs.astral.sh/ruff/rules/logging-f-string/
    "N805",    # https://docs.astral.sh/ruff/rules/invalid-first-argument-name-for-method/
    "PERF401", # https://docs.astral.sh/ruff/rules/manual-list-comprehension/
    "PLR2004", # https://docs.astral.sh/ruff/rules/magic-value-comparison/
    "RUF005",  # https://docs.astral.sh/ruff/rules/collection-literal-concatenation/
    "RUF012",  # https://docs.astral.sh/ruff/rules/mutable-class-default/
    "RET503",  # https://docs.astral.sh/ruff/rules/implicit-return/
    "S110",    # https://docs.astral.sh/ruff/rules/try-except-pass/
    "S318",    # https://docs.astral.sh/ruff/rules/suspicious-xml-mini-dom-usage/
    "S314",    # https://docs.astral.sh/ruff/rules/suspicious-xml-element-tree-usage/
    "TID252",  # https://docs.astral.sh/ruff/rules/relative-imports/
    "TRY004",  # https://docs.astral.sh/ruff/rules/type-check-without-type-error/
    "TRY003",  # https://docs.astral.sh/ruff/rules/raise-vanilla-args/
    "TRY301",  # https://docs.astral.sh/ruff/rules/raise-within-try/
]
[tool.ruff.lint.per-file-ignores]
"tests/**/*.py" = [
    "INP001",  # https://docs.astral.sh/ruff/rules/implicit-namespace-package/
    "PT009",   # https://docs.astral.sh/ruff/rules/pytest-unittest-assertion/
    "PT011",   # https://docs.astral.sh/ruff/rules/pytest-raises-too-broad/
    "PT027",   # https://docs.astral.sh/ruff/rules/pytest-unittest-raises-assertion/
    "S101",    # https://docs.astral.sh/ruff/rules/assert/
    "SLF001",  # https://docs.astral.sh/ruff/rules/private-member-access/
]
"src/aiida_quantumespresso/parsers/**/*.py" = [
    "B904",    # https://docs.astral.sh/ruff/rules/raise-without-from-inside-except/
]
"src/aiida_quantumespresso/cli/**/*.py" = ["ALL"]
"docs/**/*.py" = ["ALL"]
"src/aiida_quantumespresso/parsers/parse_xml/legacy.py" = ["ALL"]
"src/aiida_quantumespresso/parsers/parse_xml/cp/legacy.py" = ["ALL"]
"src/aiida_quantumespresso/parsers/parse_raw/__init__.py" = ["ALL"]
"src/aiida_quantumespresso/calculations/helpers/__init__.py" = ["ALL"]

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