# Installation¶

## Quick setup¶

Start by cloning the git-repository

cd ~/path/to/somewhere
git clone git@gitlab.com:materials-modeling/storq.git


Next you can either proceed to do a standard install via pip

or by manually adding the paths storq and its associated binaries to your .bashrc file

export PYTHONPATH=$PYTHONPATH:~/path/to/somewhere/storq export PATH=$PATH:~/path/to/somewhere/storq/bin


Next you need to generate a configuration file. Storq comes with a command line tool that can do the bulk of the configuration for you. To initiate the automatic configuration run

The configuration process will alert you as to any settings which could not be automatically detected and hence need to be set manually. Note that some settings are optional, in which case only a warning is issued while others are critical for the operation of storq and are hence marked as “fatal”. Note that it is not uncommon that the automatic setup fails to find the binaries and POTCARs since it can be hard to search for many different names across potentially more than one filesystem. In particular for the POTCARs, storq needs a folder which contains subfolders named potpaw_ABC, where ABC=PBE, LDA, GGA, which must hold the coresponding POTCAR files. Naturally, if you only wish to use the PBE setups, only potpaw_PBE needs to exist.

Once you have completed the automatic configuration (and addressed any of its complaints) it might be necessary to set your mpi run-command in order to be able to run calculations. This is the case if your supercomputing resource uses a wrapped version of the default mpirun command (e.g. mpprun on NSC’s triolith<https://www.nsc.liu.se/systems/triolith/> or aprun on PDC’s beskow<https://www.pdc.kth.se/hpc-services/computing-systems/beskow-1.737436>). To change this option access the json configuration file through

and change the value of the mpi_command field to an appropriate command. It can furthermore be convenient to add a default allocation for your jobs to run on (you can override this later from your ASE script). To select an allocation, edit the value of the batch_account field to the name of your account (e.g. “snic20XX-X-XX” on a SNIC resource).