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{
"author": "The AiiDA team",
"author_email": "developers@aiida.net",
"classifiers": [
"Framework :: AiiDA",
"License :: OSI Approved :: MIT License",
"Programming Language :: Python :: 3.6",
"Programming Language :: Python :: 3.7",
"Programming Language :: Python :: 3.8",
"Programming Language :: Python :: 3.9",
"Development Status :: 5 - Production/Stable"
],
"description": "The official AiiDA plugin for Quantum ESPRESSO",
"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.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"
],
"aiida.data": [
"quantumespresso.force_constants = aiida_quantumespresso.data.force_constants:ForceConstantsData"
],
"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"
],
"aiida.tools.calculations": [
"quantumespresso.pw = aiida_quantumespresso.tools.calculations.pw:PwCalculationTools"
],
"aiida.tools.data.orbitals": [
"spinorbithydrogen = aiida_quantumespresso.tools.data.orbital.spinorbithydrogen:SpinorbitHydrogenOrbital",
"noncollinearhydrogen = aiida_quantumespresso.tools.data.orbital.noncollinearhydrogen:NoncollinearHydrogenOrbital"
],
"aiida.tools.dbexporters.tcod_plugins": [
"quantumespresso.cp = aiida_quantumespresso.tools.dbexporters.tcod_plugins.cp:CpTcodtranslator",
"quantumespresso.pw = aiida_quantumespresso.tools.dbexporters.tcod_plugins.pw:PwTcodtranslator"
],
"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.pw.band_structure = aiida_quantumespresso.workflows.pw.band_structure:PwBandStructureWorkChain",
"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"
],
"console_scripts": [
"aiida-quantumespresso = aiida_quantumespresso.cli:cmd_root"
]
},
"extras_require": {
"pre-commit": [
"pre-commit~=2.2",
"pylint~=2.6.0"
],
"tests": [
"pgtest~=1.3",
"pytest~=6.0",
"pytest-regressions~=1.0"
],
"tcod": [
"aiida-tcod"
],
"docs": [
"Sphinx",
"docutils",
"sphinx-copybutton~=0.3.0",
"sphinx-book-theme~=0.1.0",
"sphinx-click~=2.7.1"
]
},
"install_requires": [
"psycopg2-binary<2.9",
"aiida_core[atomic_tools]~=1.4,>=1.4.4",
"aiida-pseudo~=0.6.1",
"jsonschema",
"packaging",
"qe-tools~=2.0rc1",
"xmlschema~=1.2,>=1.2.5",
"numpy",
"importlib_resources"
],
"license": "MIT License",
"name": "aiida_quantumespresso",
"python_requires": ">=3.6",
"url": "https://github.com/aiidateam/aiida-quantumespresso",
"version": "3.4.2"
}