The official AiiDA plugin for Quantum ESPRESSO
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borellim and sphuber PwRelaxWorkChain: make `output_structure` a required output. (#219)
The `PwBaseWorkChain` does not require an output structure as it can
also be used for scf calculations which do not produce one. This means
that when exposing the outputs for the relax workchain, we exclude this
output port and explicitly declare it ourselves to make it required.
Latest commit 79007b4 Dec 3, 2018

README.md

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 scripts

The plugin provides several cli scripts that make it easy to quickly launch some of the calculations and workchains that are implemented. If you install the package with pip, the scripts will automatically be registered in your path and you should be able to call them directly. The names can be found in the 'setup.json' under the key 'console_scripts'.

For example, to launch a test PwCalculation you can run the following command:

launch_calculation_pw -c pw-v6.1 -p SSSP_v0.7_eff_PBE -s 134

Each cli script has a fully documented command line interface, which can be printed to screen with:

launch_calculation_pw --help

which should print something like the following:

Usage: launch_calculation_pw [OPTIONS]

  Run a PwCalculation for a given input structure

Options:
  -c, --code TEXT                 the label of the AiiDA code object to use
                                  [required]
  -s, --structure INTEGER         the node pk of the structure  [required]
  -p, --pseudo-family TEXT        the name of the pseudo potential family to
                                  use  [required]
  -k, --kpoint-mesh INTEGER...    the number of points in the kpoint mesh
                                  along each basis vector  [default: 2, 2, 2]
  -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]
  -z, --calculation-mode [scf|vc-relax]
                                  select the calculation mode  [default: scf]
  --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).