Installation#
The Python package can be installed from the Python Package index PyPI:
$ pip install aiida-quantumespresso
Once the installation is complete, set up a fresh AiiDA profile if you don’t have one yet:
$ verdi presto
Important
Make sure you have a compatible version of Python and Quantum ESPRESSO! You can find more details in the compatibility section.
Basic setup#
Codes#
To run a Quantum ESPRESSO (QE) code, it should first be set up in AiiDA.
This can be done easily for multiple codes with the aiida-quantumespresso command line interface (CLI).
The command below will set up an AiiDA Code for several QE binaries on the computer where AiiDA is running (localhost):
$ aiida-quantumespresso setup codes localhost pw.x projwfc.x dos.x
Important
The command will look for the executables in your PATH using the which UNIX command.
This can fail, or you may wish to specify a different executable.
In this case, have a look at the dropdown below.
Troubleshooting
You can find out the absolute path to e.g. the first pw.x executable in the PATH using:
which pw.x
If this returns nothing or a Quantum ESPRESSO version you don’t want to run, you have a few options:
Perhaps you have to set the
PATH, activate a conda environment, or load a module? You can specify the--prepend-textas a command-line option, or run in interactive mode with-i:$ aiida-quantumespresso setup codes -i localhost pw.x projwfc.x dos.x
Pass the directory of the correct absolute path as the filepath executable:
$ aiida-quantumespresso setup codes --directory /path/to/bin localhost pw.x projwfc.x dos.x
For more detailed information, please refer to the AiiDA documentation on setting up codes.
Pseudo potentials
Many Quantum ESPRESSO codes require pseudo potentials.
The simplest way of installing these is through the aiida-pseudo plugin package, which is installed as a dependency of aiida-quantumespresso.
At a minimum, at least one pseudo potential family should be installed.
We recommend using the Standard Solid-State Pseudopotentials (SSSP) v1.3 with the PBEsol functional:
$ aiida-pseudo install sssp -v 1.3 -x PBEsol
This is also the default used by our protocols.
For more detailed information on installing other pseudo potential families, please refer to the documentation of aiida-pseudo.
The next step is to go to the quick start tutorial to learn the basics of using the package.
Advanced
CLI tab-completion
To enable tab-completion for the command line interface (CLI), execute the following shell command (depending on the shell):
$ eval "$(_AIIDA_QUANTUMESPRESSO_COMPLETE=bash_source aiida-quantumespresso)"
$ eval "$(_AIIDA_QUANTUMESPRESSO_COMPLETE=zsh_source aiida-quantumespresso)"
$ eval (env _AIIDA_QUANTUMESPRESSO_COMPLETE=fish_source aiida-quantumespresso)
Place this command in your shell or virtual environment activation script to automatically enable tab completion when opening a new shell or activating an environment. This file is shell specific, but likely one of the following:
the startup file of your shell (
.bashrc,.zsh, …), if AiiDA is installed system-widethe activators of your virtual environment
a startup file for your conda environment
Important
After having added the line to the start up script, make sure to restart the terminal or source the script for the changes to take effect.
Compatibility with other codes#
Below you can find which versions of AiiDA (i.e. aiida-core), Python and Quantum ESPRESSO the releases of aiida-quantumespresso are compatible with.
The table assumes the user always install the latest patch release of the specified minor version, which is recommended.
Release Policy
Starting from aiida-quantumespresso v4.0, the last three minor versions of Quantum ESPRESSO are supported.
Older versions are supported up to a maximum of two years.
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Quantum ESPRESSO |
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