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aiidalab / aiidalab-qe

AiiDAlab App for Quantum ESPRESSO
https://aiidalab-qe.readthedocs.io/
MIT License
9 stars 14 forks source link

Adding more QE codes into the default stored ones #739

Open mikibonacci opened 1 month ago

mikibonacci commented 1 month ago

for example, kcw.x, which is already compiled (contained in qe as pw.x, pp.x ...)

mikibonacci commented 1 month ago

However, kcw.x (for example) does not have by default the AiiDA entry point, as it is defined in aiida-koopmans and not in aiida-quantumespresso (for now). We can trigger then the automatic setting as we want to do for aiidalab-qe-vibroscopy (@superstar54)