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Description:

aiidaquantumespressotest 4.0.0a1

aiida-quantumespresso

This is the official AiiDA plugin for Quantum ESPRESSO.
Compatibility matrix
The matrix below assumes the user always install the latest patch release of the specified minor version, which is recommended.

Plugin
AiiDA
Python
Quantum ESPRESSO

v4.0 < v5.0

v3.5 < v4.0

v3.4 < v3.5

v3.3 < v3.4

v3.1 < v3.3

v3.0 < v3.1

v2.0 < v3.0

Starting from aiida-quantumespresso==4.0, the last three minor versions of Quantum ESPRESSO are supported.
Older versions are supported up to a maximum of two years.
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 -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
Pseudopotentials are installed and managed through the aiida-pseudo plugin.
The easiest way to install pseudopotentials, is to install a version of the SSSP through the CLI of aiida-pseudo.
Simply run
aiida-pseudo install sssp

to install the default SSSP version.
List the installed pseudopotential families with the command aiida-pseudo list.
You can then use the name of any family in the command line using the -F flag.
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".