Setting parameters dynamically when script is executed

[RKBK]

Hi,

I'm using the ase plugin for ase-espresso (https://github.com/lmmentel/ase-espresso), and I want to set the argument "txt" as follows

'txt': os.environ['PWD'] + '/aiida.out'

In other words, os.environ['PWD'] needs to be executed when the script is run on the cluster. I do not know the folder name before it is submitted.

How can I achieve this?

(I need to do this because ase-espresso dumps the logfile in a subfolder by default, and I want to redirect that logfile to aiida.out in the submission directory so that aiida can find it and allow me to look at it by doing verdi calculation outputcat ID)

[sphuber]

The working directory will depend on the submission script for the scheduler. For the aiida-quantumespresso plugin, this script will tell the executable to run it from its current working directory. As a result, in the input file, we can simply specify ./aiida.out to have the output written to a file in the top level of the submission directory. I think you should be able to do the same.

[ltalirz]

Closing this issue, please let us know if the solution by @sphuber does not solve the problem.