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

Author(s): The AiiDA team

Contact: developers@aiida.net

How to use from python: import aiida_quantumespresso

Most recent version: 3.4.2

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