AiiDA Quantum ESPRESSO

This is the official Quantum ESPRESSO plugin for AiiDA.

The develop branch, which will become aiida-quantumespresso v3.0.0, is only compatible with aiida-core v1.0.0 and up. For support for older versions of aiida-core use aiida-quantumespresso v2.*.

Documentation

The documentation for this package can be found on Read the Docs at http://aiida-quantumespresso.readthedocs.io/en/latest/

Command line interface tool

The plugin comes with a builtin CLI tool: aiida-quantumespresso. This tool is built using the click library and supports tab-completion. To enable it, add the following to your shell loading script, e.g. the .bashrc or virtual environment activate script:

eval "$(_AIIDA_QUANTUMESPRESSO_COMPLETE=source aiida-quantumespresso)"

The tool comes with various sub commands, for example to quickly launch some calculations and workchains For example, to launch a test PwCalculation you can run the following command:

aiida-quantumespresso calculation launch pw -X pw-v6.1 -p SSSP_v0.7_eff_PBE -s 134

Note that this requires the code pw-v6.1 and pseudo potential family SSSP_v1.1_eff_PBE to be configured and a structure with pk 134 to be present in your database. Each command has a fully documented command line interface, which can be printed to screen with the help flag:

aiida-quantumespresso calculation launch ph --help

which should print something like the following:

Usage: aiida-quantumespresso calculation launch ph [OPTIONS]

  Run a PhCalculation.

Options:
  -X, --code CODE                 A single code identified by its ID, UUID or
                                  label.  [required]
  -C, --calculation CALCULATION   A single calculation identified by its ID or
                                  UUID.  [required]
  -k, --kpoints-mesh INTEGER...   The number of points in the kpoint mesh
                                  along each basis vector.  [default: 1, 1, 1]
  -m, --max-num-machines INTEGER  The maximum number of machines (nodes) to
                                  use for the calculations.  [default: 1]
  -w, --max-wallclock-seconds INTEGER
                                  the maximum wallclock time in seconds to set
                                  for the calculations.  [default: 1800]
  -i, --with-mpi                  Run the calculations with MPI enabled.
                                  [default: False]
  -d, --daemon                    Submit the process to the daemon instead of
                                  running it locally.  [default: False]
  -h, --help                      Show this message and exit.

License

The aiida-quantumespresso set of plugins are released under a MIT license. See the LICENSE.txt file for more details.

Acknowlegements

We acknowledge support from the NCCR MARVEL funded by the Swiss National Science Foundation and the EU Centre of Excellence "MaX – Materials Design at the Exascale". (Horizon 2020 EINFRA-5, Grant No. 676598).