AiiDA plugin for Quantum ESPRESSO

Welcome to documentation of the AiiDA plugin for the Quantum ESPRESSO code!

The plugin is available at http://github.com/aiidateam/aiida-quantumespresso

If you use this plugin and/or AiiDA for your research, please cite the following work:

Giovanni Pizzi, Andrea Cepellotti, Riccardo Sabatini, Nicola Marzari, and Boris Kozinsky, AiiDA: automated interactive infrastructure and database for computational science, Comp. Mat. Sci 111, 218-230 (2016); http://dx.doi.org/10.1016/j.commatsci.2015.09.013; http://www.aiida.net.

User’s guide

• User’s guide
  • Get started
    • Running a PWscf calculation
      • The classic pw.x input file
      • Running a pw calculation with AiiDA
      • Code
      • Preparing a calculation
      • Structure
      • Parameters
      • K-points mesh
      • Pseudopotentials
      • Labels and comments
      • Calculation resources
      • Launching the calculation
      • Script: source code
      • Advanced features
      • Importing previously run Quantum ESPRESSO pw.x calculations: PwImmigrant
    • Phonon
      • Walkthrough
      • Code
      • Parameter
      • Calculation
      • Parent calculation
      • Execution
      • Script to execute
      • Exception tolerant code
    • Car-Parrinello
      • Walkthrough
      • Exception tolerant code
    • Projwfc
      • Script to execute
    • PWscf immigration
      • Imports and database environement
      • Code, computer, and resources
      • Initialization of the calculation
      • The immigration
      • Compact script
  • Available calculation plugins
    • Description
    • Plugins
      • PW
      • CP
      • PH
      • Q2R
      • Matdyn
      • NEB
      • Dos
      • Projwfc
      • Pw2Wannier90
      • Description
      • Supported codes
      • Inputs
      • Outputs
      • Errors
      • Example run

Modules provided with aiida-quantumespresso (API reference)

• Modules provided with aiida-quantumespresso (API reference)
  • Calculations
    • Quantum Espresso - ph.x
    • Quantum Espresso - pw.x
    • Quantum Espresso helpers
    • Quantum Espresso - dos.x
    • Quantum Espresso - projwfc.x
    • Quantum Espresso - PW immigrant
  • Workflows
  • Calculation parsers
    • Quantum ESPRESSO parsers
      • Pw Parser
      • Raw Pw Parser
      • Cp Parser
      • Raw Cp Parser
      • Dos Parser
      • Projwfc Parser

Developer’s guide

• Developer’s guide
  • Automated parser tests
    • Test folders
    • Creation of a test from an existing calculation
    • Running tests
  • Workchain development
    • The BaseRestartWorkChain
      • Define the _calculation_class
      • Define the spec.outline
      • Define the self.ctx.inputs
    • Error handling
      • Defining an error handler
      • The register_error_handler decorator
      • The _error_handler_entry_point

Indices and tables

• Index

• Module Index

• Search Page

Acknowledgements

We acknowledge support from: * the NCCR MARVEL funded by the Swiss National Science Foundation; * the EU Centre of Excellence “MaX – Materials Design at the Exascale” (Horizon 2020 EINFRA-5, Grant No. 676598); * the swissuniversities P-5 project “Materials Cloud”.