[View on GitHub/register your package]

AiiDA plugin package "aiida-quantumespresso"

< back to the registry index

General information

Current state:

Short description: The official AiiDA plugin for Quantum ESPRESSO

How to install: pip install aiida-quantumespresso

Source code: Go to the source code repository

Documentation: Go to plugin documentation

Detailed information

Author(s): The AiiDA team

Contact: developers@aiida.net

How to use from python: import aiida_quantumespresso

Most recent version: 3.4.1

Compatibility:

Plugins provided by the package

Calculations 16 Parsers 11 Data 1 Workflows 8 Console scripts 1 Other (Tools calculations, Tools data orbitals, Tools dbexporters tcod plugins) 5

CalcJobs and calculation functions (aiida.calculations)

  • quantumespresso.cp
    class aiida_quantumespresso.calculations.cp:CpCalculation
  • quantumespresso.create_kpoints_from_distance
    class aiida_quantumespresso.calculations.functions.create_kpoints_from_distance:create_kpoints_from_distance
  • quantumespresso.dos
    class aiida_quantumespresso.calculations.dos:DosCalculation
  • quantumespresso.epw
    class aiida_quantumespresso.calculations.epw:EpwCalculation
  • quantumespresso.matdyn
    class aiida_quantumespresso.calculations.matdyn:MatdynCalculation
  • quantumespresso.namelists
    class aiida_quantumespresso.calculations.namelists:NamelistsCalculation
  • quantumespresso.neb
    class aiida_quantumespresso.calculations.neb:NebCalculation
  • quantumespresso.ph
    class aiida_quantumespresso.calculations.ph:PhCalculation
  • quantumespresso.pp
    class aiida_quantumespresso.calculations.pp:PpCalculation
  • quantumespresso.projwfc
    class aiida_quantumespresso.calculations.projwfc:ProjwfcCalculation
  • quantumespresso.pw
    class aiida_quantumespresso.calculations.pw:PwCalculation
  • quantumespresso.pw2gw
    class aiida_quantumespresso.calculations.pw2gw:Pw2gwCalculation
  • quantumespresso.pw2wannier90
    class aiida_quantumespresso.calculations.pw2wannier90:Pw2wannier90Calculation
  • quantumespresso.pwimmigrant
    class aiida_quantumespresso.calculations.pwimmigrant:PwimmigrantCalculation
  • quantumespresso.q2r
    class aiida_quantumespresso.calculations.q2r:Q2rCalculation
  • quantumespresso.seekpath_structure_analysis
    class aiida_quantumespresso.calculations.functions.seekpath_structure_analysis:seekpath_structure_analysis

Data node types (aiida.data)

  • quantumespresso.force_constants
    class aiida_quantumespresso.data.force_constants:ForceConstantsData

CalcJob parsers (aiida.parsers)

  • quantumespresso.cp
    class aiida_quantumespresso.parsers.cp:CpParser
  • quantumespresso.dos
    class aiida_quantumespresso.parsers.dos:DosParser
  • quantumespresso.matdyn
    class aiida_quantumespresso.parsers.matdyn:MatdynParser
  • quantumespresso.neb
    class aiida_quantumespresso.parsers.neb:NebParser
  • quantumespresso.ph
    class aiida_quantumespresso.parsers.ph:PhParser
  • quantumespresso.pp
    class aiida_quantumespresso.parsers.pp:PpParser
  • quantumespresso.projwfc
    class aiida_quantumespresso.parsers.projwfc:ProjwfcParser
  • quantumespresso.pw
    class aiida_quantumespresso.parsers.pw:PwParser
  • quantumespresso.pw2gw
    class aiida_quantumespresso.parsers.pw2gw:Pw2gwParser
  • quantumespresso.q2r
    class aiida_quantumespresso.parsers.q2r:Q2rParser
  • quantumespresso.pw2wannier90
    class aiida_quantumespresso.parsers.pw2wannier90:Pw2wannier90Parser

aiida.tools.calculations

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

aiida.tools.data.orbitals

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

aiida.tools.dbexporters.tcod_plugins

  • quantumespresso.cp
    class aiida_quantumespresso.tools.dbexporters.tcod_plugins.cp:CpTcodtranslator
  • quantumespresso.pw
    class aiida_quantumespresso.tools.dbexporters.tcod_plugins.pw:PwTcodtranslator

WorkChains and work functions (aiida.workflows)

  • quantumespresso.ph.base
    class aiida_quantumespresso.workflows.ph.base:PhBaseWorkChain
  • quantumespresso.pw.base
    class aiida_quantumespresso.workflows.pw.base:PwBaseWorkChain
  • quantumespresso.pw.relax
    class aiida_quantumespresso.workflows.pw.relax:PwRelaxWorkChain
  • quantumespresso.pw.bands
    class aiida_quantumespresso.workflows.pw.bands:PwBandsWorkChain
  • quantumespresso.pw.band_structure
    class aiida_quantumespresso.workflows.pw.band_structure:PwBandStructureWorkChain
  • quantumespresso.q2r.base
    class aiida_quantumespresso.workflows.q2r.base:Q2rBaseWorkChain
  • quantumespresso.matdyn.base
    class aiida_quantumespresso.workflows.matdyn.base:MatdynBaseWorkChain
  • quantumespresso.pdos
    class aiida_quantumespresso.workflows.pdos:PdosWorkChain

Console scripts (console_scripts)

  • aiida-quantumespresso
    class aiida_quantumespresso.cli:cmd_root