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Details for AiiDA plugin "aiida-quantumespresso"

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General information

Current state: stable

Go to the plugin code homepage

Documentation: Go to plugin documentation

Detailed information

Author(s): The AiiDA team

Short description: The official AiiDA plugin for Quantum ESPRESSO

Package name (for pip): aiida-quantumespresso

How to use from python: import aiida_quantumespresso

Most recent version: 2.1.0

Summary of the entrypoints

This plugin contains:
Calculations 12 Parsers 10 Data 1 Workflows 7 Other (Tests, Console scripts, TCOD plugins) 15

Available entrypoints

Calculation plugins (aiida.calculations)

  • quantumespresso.cp
    class aiida_quantumespresso.calculations.cp:CpCalculation
  • quantumespresso.dos
    class aiida_quantumespresso.calculations.dos:DosCalculation
  • 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.pw
    class aiida_quantumespresso.calculations.pw:PwCalculation
  • quantumespresso.projwfc
    class aiida_quantumespresso.calculations.projwfc:ProjwfcCalculation
  • quantumespresso.pw2wannier90
    class aiida_quantumespresso.calculations.pw2wannier90:Pw2wannier90Calculation
  • quantumespresso.q2r
    class aiida_quantumespresso.calculations.q2r:Q2rCalculation
  • quantumespresso.pwimmigrant
    class aiida_quantumespresso.calculations.pwimmigrant:PwimmigrantCalculation

Calculation parsers (aiida.parsers)

  • quantumespresso.basicpw
    class aiida_quantumespresso.parsers.basicpw:BasicpwParser
  • 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.projwfc
    class aiida_quantumespresso.parsers.projwfc:ProjwfcParser
  • quantumespresso.pw
    class aiida_quantumespresso.parsers.pw:PwParser
  • quantumespresso.q2r
    class aiida_quantumespresso.parsers.q2r:Q2rParser
  • quantumespresso.pw2wannier90
    class aiida_quantumespresso.parsers.pw2wannier90:Pw2wannier90Parser

Data types (aiida.data)

  • quantumespresso.forceconstants
    class aiida_quantumespresso.data.forceconstants:ForceconstantsData

Development test modules (aiida.tests)

  • quantumespresso.parsers
    class tests.parsers.parsers
  • quantumespresso.pw
    class tests.parsers.quantumespressopw
  • quantumespresso.pw_input
    class tests.parsers.pwinputparser
  • quantumespresso.pw_immigrant
    class tests.parsers.quantumespressopwimmigrant
  • quantumespresso.tcodexporter
    class tests.parsers.tcodexporter

Command-line script utilities (console_scripts)

  • launch_calculation_pw
    class aiida_quantumespresso.cli.calculations.pw.base:launch
  • launch_workflow_pw_band_structure
    class aiida_quantumespresso.cli.workflows.pw.band_structure:launch
  • launch_workflow_pw_bands
    class aiida_quantumespresso.cli.workflows.pw.bands:launch
  • launch_workflow_pw_relax
    class aiida_quantumespresso.cli.workflows.pw.relax:launch
  • launch_workflow_pw_base
    class aiida_quantumespresso.cli.workflows.pw.base:launch
  • launch_workflow_ph_base
    class aiida_quantumespresso.cli.workflows.ph.base:launch
  • launch_workflow_q2r_base
    class aiida_quantumespresso.cli.workflows.q2r.base:launch
  • launch_workflow_matdyn_base
    class aiida_quantumespresso.cli.workflows.matdyn.base:launch

Workflows and WorkChains (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

Exporter plugins for the TCOD database (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