This guide assumes a recent version of the QuaLiKiz-pythontools are installed, and in your PATH. Check if your path includes the user-installed python packages (for example PATH=$PATH:$HOME/.local/bin:$PATH)
Setting up QuaLiKiz regression runs
First set up a run directory to keep your QuaLiKiz folder clean. From inside <QUALIKIZ_ROOT_DIRECTORY>:
mkdir runscd runs
Now create all regression cases we run to test QuaLiKiz. Assuming you want to run on the node itself (e.g. do not use slurm/Sun Grid Engine):
Where ../QuaLiKiz is the path to the binary you want to use. This will create a folder called regression, with everything you need (folders, links) to run (but not the input binaries!). You can generate the binaries manually using the following command:
qualikiz_tools input generate .
Then manually launch QuaLiKiz using your favourite MPI command
Or to run a specific test
cd quicktest_parametersmpirun -n 2 ./QuaLiKizcd ..
Or use the automatic launcher dat determines amount of cores and generates input binaries automatically