This is the official Quantum ESPRESSO plugin for AiiDA that used to be contained within the aiida_core package. It is now maintained as a separate package and for AiiDA >= v0.9.0 the new plugin system will ensure that the entry points are automatically registered upon installation.
The documentation for this package can be found on Read the Docs at http://aiida-quantumespresso.readthedocs.io/en/latest/
Currently there are two test scripts included that can be used to test the basic workflows PhBaseWorkChain and PwBaseWorkChain.
You will find them in the tests folder. The scripts can be run directly from the commandline and they define some required
and some optional command line options. You can show these by running:
./base.py --help
For the PwBaseWorkChain the required options are the code label of Quantum ESPRESSO's pw.x, a pseudo family name and a structure pk. An example call would something like the following:
./base.py -c pw-v5.4.0 -p SSSP -s 1000
If this successfully converges a PwCalculation, let's say with pk 1002, this can be used to run the PhBaseWorkChain, e.g.:
./base.py -c ph-v5.4.0 -p 1002
The aiida-quantumespresso set of plugins are released under a MIT license. See the LICENSE.txt file for more details.