aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO

status stable

AiiDA >=2.3,<3.0

General information

Install pip install aiida-quantumespresso

Source code https://github.com/aiidateam/aiida-quantumespresso

Documentation https://aiida-quantumespresso.readthedocs.io/

Contact The AiiDA team <developers@aiida.net>

Python import import aiida_quantumespresso

Latest version 4.17.0

Released 2026-03-31

Registry checks

W008: Unable to reach documentation URL: https://aiida-quantumespresso.readthedocs.io/

W010: Entry point 'noncollinearhydrogen' does not start with prefix 'quantumespresso.'

W010: Entry point 'spinorbithydrogen' does not start with prefix 'quantumespresso.'

Click any code (W001, E001…) to jump to troubleshooting instructions .

Plugins provided

Calculations 21 Parsers 14 Data 2 Workflows 13 Console scripts 1 Other 3

Entry points

Console scripts console_scripts

aiida-quantumespresso
aiida_quantumespresso.cli:cmd_root

CalcJobs and calculation functions aiida.calculations

quantumespresso.bands
aiida_quantumespresso.calculations.bands:BandsCalculation
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.dos
aiida_quantumespresso.calculations.dos:DosCalculation
quantumespresso.epw
aiida_quantumespresso.calculations.epw:EpwCalculation
quantumespresso.matdyn
aiida_quantumespresso.calculations.matdyn:MatdynCalculation
quantumespresso.merge_ph_outputs
aiida_quantumespresso.calculations.functions.merge_ph_outputs:merge_ph_outputs
quantumespresso.namelists
aiida_quantumespresso.calculations.namelists:NamelistsCalculation
quantumespresso.neb
aiida_quantumespresso.calculations.neb:NebCalculation
quantumespresso.open_grid
aiida_quantumespresso.calculations.open_grid:OpenGridCalculation
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

Data node types aiida.data

quantumespresso.force_constants
aiida_quantumespresso.data.force_constants:ForceConstantsData
quantumespresso.hubbard_structure
aiida_quantumespresso.data.hubbard_structure:HubbardStructureData

CalcJob parsers aiida.parsers

quantumespresso.bands
aiida_quantumespresso.parsers.bands:BandsParser
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.open_grid
aiida_quantumespresso.parsers.open_grid:OpenGridParser
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.pw2wannier90
aiida_quantumespresso.parsers.pw2wannier90:Pw2wannier90Parser
quantumespresso.q2r
aiida_quantumespresso.parsers.q2r:Q2rParser
quantumespresso.xspectra
aiida_quantumespresso.parsers.xspectra:XspectraParser

aiida.tools.calculations aiida.tools.calculations

quantumespresso.pw
aiida_quantumespresso.tools.calculations.pw:PwCalculationTools

aiida.tools.data.orbitals aiida.tools.data.orbitals

noncollinearhydrogen
aiida_quantumespresso.tools.data.orbital.noncollinearhydrogen:NoncollinearHydrogenOrbital
spinorbithydrogen
aiida_quantumespresso.tools.data.orbital.spinorbithydrogen:SpinorbitHydrogenOrbital

WorkChains and work functions aiida.workflows

quantumespresso.bands.base
aiida_quantumespresso.workflows.bands.base:BandsBaseWorkChain
quantumespresso.matdyn.base
aiida_quantumespresso.workflows.matdyn.base:MatdynBaseWorkChain
quantumespresso.neb.base
aiida_quantumespresso.workflows.neb.base:NebBaseWorkChain
quantumespresso.pdos
aiida_quantumespresso.workflows.pdos:PdosWorkChain
quantumespresso.ph.base
aiida_quantumespresso.workflows.ph.base:PhBaseWorkChain
quantumespresso.pw.bands
aiida_quantumespresso.workflows.pw.bands:PwBandsWorkChain
quantumespresso.pw.base
aiida_quantumespresso.workflows.pw.base:PwBaseWorkChain
quantumespresso.pw.relax
aiida_quantumespresso.workflows.pw.relax:PwRelaxWorkChain
quantumespresso.q2r.base
aiida_quantumespresso.workflows.q2r.base:Q2rBaseWorkChain
quantumespresso.xps
aiida_quantumespresso.workflows.xps:XpsWorkChain
quantumespresso.xspectra.base
aiida_quantumespresso.workflows.xspectra.base:XspectraBaseWorkChain
quantumespresso.xspectra.core
aiida_quantumespresso.workflows.xspectra.core:XspectraCoreWorkChain
quantumespresso.xspectra.crystal
aiida_quantumespresso.workflows.xspectra.crystal:XspectraCrystalWorkChain