Closed mbercx closed 1 year ago
The PwCalculation input validation checks that for nscf and bands calculations the restart_mode is not explicitly set to restart:
PwCalculation
nscf
bands
restart_mode
restart
https://github.com/aiidateam/aiida-quantumespresso/blob/5cae75ff671268dc1e5684e1c84f801a10839e0b/src/aiida_quantumespresso/calculations/pw.py#L160-L171
However, setting restart_mode to restart is a valid use case for interrupted nscf and bands runs (see https://github.com/aiidateam/aiida-quantumespresso/pull/902#issuecomment-1501149498). So this validation should be removed.
The
PwCalculationinput validation checks that fornscfandbandscalculations therestart_modeis not explicitly set torestart:https://github.com/aiidateam/aiida-quantumespresso/blob/5cae75ff671268dc1e5684e1c84f801a10839e0b/src/aiida_quantumespresso/calculations/pw.py#L160-L171
However, setting
restart_modetorestartis a valid use case for interruptednscfandbandsruns (see https://github.com/aiidateam/aiida-quantumespresso/pull/902#issuecomment-1501149498). So this validation should be removed.