Docs: Add how to migrate from legacy UPF family #161
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| pseudos.append(UpfData(handle, filename=legacy_pseudo.filename).store()) | ||
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| family.add_nodes(pseudos) | ||
| print(f'Migrated `{legacy_family}` to `{family}`.') |
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If cutoffs also need to be set, maybe prompt the user here?
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Cutoffs are not required. And since legacy families don't even have this concept, there is nothing to migrate really. Another part of the docs that explains how to manually create/install families goes over how to add cutoffs
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Are you sure they are not required? did this change? I remember I could not use the pseudofamilies I had made myself until I had set cutoffs for all the pseudos
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The only thing that won't work is the PwBaseWorkChain.get_builder_from_protocol because that method will want to automatically set the cutoffs, and so if the family doesn't define these, it raises. However, nothing is stopping a user from defining the inputs manually. The family is just a Group with convenience methods such as PseudoFamily.get_pseudos(structure=structure) to automatically get the dictionary of pseudos that can be passed to the pseudos input.
We could perhaps think of making the cutoffs optional in the get_builder_from_protocol and not have it raise, but simply warn, so the user can specify them manually directly in the parameters input. But this is a feature request for aiida-quantumespresso really, and has nothing to do with aiida-pseudo.
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The provided snippet can be used to migrate an existing UPF family, created with the `aiida.orm.nodes.data.upf` module from `aiida-core`. A `PseudoPotentialFamily` will be created to which the existing `UpfData` nodes are added, after having been converted to the `UpfData` class of `aiida-pseudo`.
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The provided snippet can be used to migrate an existing UPF family, created with the
aiida.orm.nodes.data.upfmodule fromaiida-core. APseudoPotentialFamilywill be created to which the existingUpfDatanodes are added, after having been converted to theUpfDataclass ofaiida-pseudo.