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.*.
The documentation for this package can be found on Read the Docs at http://aiida-quantumespresso.readthedocs.io/en/latest/
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.
The aiida-quantumespresso set of plugins are released under a MIT license. See the LICENSE.txt file for more details.
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).
