The official AiiDA plugin for Quantum ESPRESSO
Project description
aiida-quantumespresso
This is the official AiiDA plugin for Quantum ESPRESSO.
Compatibility matrix
Plugin | AiiDA | Python |
---|---|---|
v3.0.0 < v4.0.0 |
||
v2.0.0 < v3.0.0 |
Installation
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: 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_v1.1_eff_PBE
Note that this requires the code pw-v6.1
and pseudo potential family SSSP_v1.1_eff_PBE
to be configured.
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
plugin package is released under the 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;
- 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".
Project details
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