aiidateam / aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO
https://aiida-quantumespresso.readthedocs.io
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`PwBaseWorkChain` cannot restart if stopped during forces/stress calculation #964

Open bastonero opened 1 year ago

bastonero commented 1 year ago

If the pw.x routine is stopped (due to e.g. wall-time limit) when computing forces and/or stress, while the scf is converged, the PwBaseWorkChain stops and doesn't restart.

I would suggest to implement a handler that possibly can restart with e.g. electron_maxstep = 0 and scf_must_converge = False in order to compute forces and stress, if they were to be computed from the input (or something similar).