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PwCalculation: Fix restart validation for nscf/bands #906

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Apr 16, 2023
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PwCalculation: Fix restart validation for nscf/bands #906

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c0eb159
`PwCalculation`: Fix restart validation for `nscf`/`bands`
mbercx Apr 9, 2023
57a1f48
Expand on restart params in warning for parent_folder
mbercx Apr 15, 2023
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22 changes: 10 additions & 12 deletions src/aiida_quantumespresso/calculations/pw.py
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Original file line number Diff line number Diff line change
Expand Up @@ -175,31 +175,29 @@ def validate_inputs_base(value, _):
parameters = value['parameters'].get_dict()
calculation_type = parameters.get('CONTROL', {}).get('calculation', 'scf')

# Check that the restart input parameters are set correctly
if calculation_type in ('nscf', 'bands'):
if parameters.get('ELECTRONS', {}).get('startingpot', 'file') != 'file':
return f'`startingpot` should be set to `file` for a `{calculation_type}` calculation.'
if parameters.get('CONTROL', {}).get('restart_mode', 'from_scratch') != 'from_scratch':
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:

https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm899

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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.

if not any([
parameters.get('CONTROL', {}).get('restart_mode', None) == 'restart',
parameters.get('ELECTRONS', {}).get('startingpot', None) == 'file',
parameters.get('ELECTRONS', {}).get('startingwfc', None) == 'file'
]):
warnings.warn(
'`parent_folder` input was provided for the `PwCalculation`, but no '
'input parameters are set to restart from these files.'
f'`parent_folder` input was provided for the `{calculation_type}` `PwCalculation`, but no input'
'parameters were provided to restart from this folder.\n\n'
'Please set one of the following in the input parameters:\n'
" parameters['CONTROL']['restart_mode'] = 'restart'\n"
" parameters['ELECTRONS']['startingpot'] = 'file'\n"
" parameters['ELECTRONS']['startingwfc'] = 'file'\n"
)

@classmethod
def validate_inputs(cls, value, port_namespace):
"""Validate the top level namespace.

Check that the restart input parameters are set correctly. In case of 'nscf' and 'bands' calculations, this
means ``parent_folder`` is provided, ``startingpot`` is set to 'file' and ``restart_mode`` is 'from_scratch'.
For other calculations, if the ``parent_folder`` is provided, the restart settings must be set to use some of
the outputs.
means ``parent_folder`` is provided. For other calculations, if the ``parent_folder`` is provided, the restart
settings must be set to use some of the outputs.

Note that the validator is split in two methods: ``validate_inputs`` and ``validate_inputs_base``. This is to
facilitate work chains that wrap this calculation that will provide the ``parent_folder`` themselves and so do
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12 changes: 2 additions & 10 deletions tests/calculations/test_pw.py
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Expand Up @@ -330,18 +330,10 @@ def test_pw_validate_inputs_restart_nscf(
inputs['parent_folder'] = remote_data
generate_calc_job(fixture_sandbox, entry_point_name, inputs)

# Set `startingpot` to `'atomic'` -> raise
parameters['ELECTRONS']['startingpot'] = 'atomic'
inputs['parameters'] = orm.Dict(parameters)
with pytest.raises(ValueError, match='`startingpot` should be set to `file` for a `.*` calculation.'):
generate_calc_job(fixture_sandbox, entry_point_name, inputs)

# Set `restart_mode` to `'restart'` -> warning
parameters['ELECTRONS'].pop('startingpot')
# Set `restart_mode` to `'restart'` -> works
parameters['CONTROL']['restart_mode'] = 'restart'
inputs['parameters'] = orm.Dict(parameters)
with pytest.warns(Warning, match='`restart_mode` should be set to `from_scratch` for a `.*`.'):
generate_calc_job(fixture_sandbox, entry_point_name, inputs)
generate_calc_job(fixture_sandbox, entry_point_name, inputs)


def test_fixed_coords(fixture_sandbox, generate_calc_job, generate_inputs_pw, file_regression):
Expand Down