aiidalab / aiidalab/aiidalab-qe

Deleting unnecessary output dir in large phonons

Aberta
#1,444 0 comentários 0 reações 0 responsáveis Ver no GitHub
enhancement
Linguagem predominante
Python
Estrelas
33
Forks
25
Merge médio
6h 7min
PRs com merge (30d)
8

Descrição

Hi,

When running the vibroscopy app for large systems, one may incur in the problem of filling the scratch with many output directories (one for each scf) with large wfn files, unnecessary for the vibroscopy app to successfully finish.

It would be nice to have an automatic deletion of these output directories once a batch of scf calculation is finished, in order to keep the scratch as clean as possible.

For the moment I have a script that deletes these directories for the batches, but the need of running it continuously from the terminal is risky as forgetting to do it by hand from day to day makes the probability of filling the scratch, and therefore failing the calculation, still high.

the script I use is something like this:

```

for ((i=N; i<=M; i+=3)); do
pk="$i"
verdi calcjob cleanworkdir $pk <

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