mikibonacci / aiidalab-qe-vibroscopy

MIT License
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Separate resources for the QE app #79

Open AndresOrtegaGuerrero opened 3 months ago

AndresOrtegaGuerrero commented 3 months ago

When submitting the HarmonicWorkChain , the workchain fails because the resources of one of the two child workchain arent enough or too much (problem in gpu implementation of qe). A solution could be to separate the definition of the resources.

We provide other two pw codes, a phonon-pw and a dielectric-pw, in this way is not invasive to the rest of the codes.

In the future, at the qe-app level, we should be able to distribute different resources only with one pw code (like a table with one code selected and all the workchains which are going to use it.