PwCalculation: Fix restart validation for nscf/bands
#906
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mbercx
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| warnings.warn(f'`restart_mode` should be set to `from_scratch` for a `{calculation_type}` calculation.') | ||
| elif 'parent_folder' in value: | ||
| # If a `parent_folder` input is provided, make sure the inputs are set to restart | ||
| if 'parent_folder' in value and calculation_type not in ('nscf', 'bands'): |
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Shouldn't an scf calculation also not have "some" restart parameters if a parent_folder is specified? Why only nscf and bands? What is the use case for restarting an scf calc from_scratch and without reading the CD from file?
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Got confused myself here again. Note the not in ('nscf', 'bands'), i.e. this check is only done for other calculation types. The reason is that for nscf and bands, the default of ELECTRONS.startingpot changes to 'file', see:
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Still not sure about the logic though. Why would there only have to be validation for anything but nscf and bands? For example, if the user specifies bands but then ELECTRONS.startingpot = 'atomic', surely that should also emit a warning then?
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Sure, that'd be another validation we can do. Much less likely use case though, someone what assigns a parent folder and then specifically sets ELECTRONS.startingpot = 'atomic' might be up to some weird business that actually requires this input.
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For interrupted runs, restarting from a previous `nscf`/`bands` run with `CONTROL.restart_mode` set to `restart` is a valid use case. Here we remove the validation that raised a warning when the user tried to restart an interrupted run with this input.
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Fixes #905
For interrupted runs, restarting from a previous
nscf/bandsrun withCONTROL.restart_modeset torestartis a valid use case. Here we remove the validation that raised a warning when the user tried to restart an interrupted run with this input.