This is the official AiiDA plugin for Quantum ESPRESSO.
To install from PyPI, simply execute:
pip install aiida-quantumespresso
or when installing from source:
git clone https://github.com/aiidateam/aiida-quantumespresso pip install aiida-quantumespresso
Command line interface tool
The plugin comes with a builtin CLI tool:
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 -F SSSP/1.1/PBE/efficiency
Note that this requires the code
pw-v6.1 and pseudopotential family
SSSP/1.1/PBE/efficiency to be configured.
See the pseudopotentials section on how to install them easily.
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.
Pseudopotentials are installed and managed through the
The easiest way to install pseudopotentials, is to install a version of the SSSP through the CLI of
aiida-pseudo install sssp
to install the default SSSP version.
List the installed pseudopotential families with the command
You can then use the name of any family in the command line using the
aiida-quantumespresso plugin package is released under the MIT license.
LICENSE.txt file for more details.
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".