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Does SSSP/1.3/PBEsol/precision have default_stringency? #176

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mikibonacci opened this issue Nov 13, 2024 · 0 comments
Open

Does SSSP/1.3/PBEsol/precision have default_stringency? #176

mikibonacci opened this issue Nov 13, 2024 · 0 comments

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@mikibonacci
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mikibonacci commented Nov 13, 2024

It seems that this is not the case. Is it?
This will give error in get_builder_from_protocols implemented in aiida-quantumespresso workchains:

~/.local/lib/python3.9/site-packages/aiida_quantumespresso/workflows/pw/relax.py in get_builder_from_protocol(cls, code, structure, protocol, overrides, relax_type, options, **kwargs)
    107 
    108         args = (code, structure, protocol)
--> 109         base = PwBaseWorkChain.get_builder_from_protocol(
    110             *args, overrides=inputs.get('base', None), options=options, **kwargs
    111         )

~/.local/lib/python3.9/site-packages/aiida_quantumespresso/workflows/pw/base.py in get_builder_from_protocol(cls, code, structure, protocol, overrides, electronic_type, spin_type, initial_magnetic_moments, options, **_)
    170             pseudos = pseudo_family.get_pseudos(structure=structure)
    171         except ValueError as exception:
--> 172             raise ValueError(
    173                 f'failed to obtain recommended cutoffs for pseudo family `{pseudo_family}`: {exception}'
    174             ) from exception

ValueError: failed to obtain recommended cutoffs for pseudo family `SsspFamily<SSSP/1.3/PBEsol/precision>`: no default stringency has been defined.

This also affects the functionalities of the aiidalab-qe app, in which we allow to choose this particular pseudo family. Due to the missing stringency, we face these issues:

  • no recommended cutoffs can be suggested
  • even if we put custom cutoff but we use this pseudo family, the builder creation will except (with the exception mentioned above)
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