PwBaseWorkChain: deprecate the pseudo_family input
#603
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mbercx
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Oct 29, 2020
| @@ -159,6 +159,11 @@ def validate_pseudos(self): | |||
| pseudos = self.ctx.inputs.get('pseudos', None) | |||
| pseudo_family = self.inputs.get('pseudo_family', None) | |||
|
|
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| if pseudo_family: | |||
| import warnings | |||
| from aiida.common.warnings import AiidaDeprecationWarning | |||
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Similar to our discussion in #569, shouldn't we create a validator instead of raising a warning, which will just wind up in the daemon logs?
The use of a `pseudo_family`, which has to be passed in as a `Str` node to represent the name of a `Group`, is not robust with respect to the provenance. Since groups are mutable, rerunning a workchain that used the `pseudo_family` to determine what pseudos to run, can lead to a rerun using different pseudos. This input exists for historical reasons because it made the usage of the workflows easier for users, since they wouldn't have to build the mapping of pseudos themselves, but with the advent of `aiida-pseudo` and the input generators, this is no longer an issue and it is preferable to directly pass the pseudos into the `pseudos` input namespace. Also deprecate the functions in `utils.pseudopotential`, one of which is not even used currently, and the other two which will be obsolete as they are replaced by method directly integrated into the pseudo family groups.
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The use of a `pseudo_family`, which has to be passed in as a `Str` node to represent the name of a `Group`, is not robust with respect to the provenance. Since groups are mutable, rerunning a workchain that used the `pseudo_family` to determine what pseudos to run, can lead to a rerun using different pseudos. This input exists for historical reasons because it made the usage of the workflows easier for users, since they wouldn't have to build the mapping of pseudos themselves, but with the advent of `aiida-pseudo` and the input generators, this is no longer an issue and it is preferable to directly pass the pseudos into the `pseudos` input namespace. Also deprecate the functions in `utils.pseudopotential`, one of which is not even used currently, and the other two which will be obsolete as they are replaced by method directly integrated into the pseudo family groups.
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Fixes #601
The use of a
pseudo_family, which has to be passed in as aStrnodeto represent the name of a
Group, is not robust with respect to theprovenance. Since groups are mutable, rerunning a workchain that used
the
pseudo_familyto determine what pseudos to run, can lead to arerun using different pseudos. This input exists for historical reasons
because it made the usage of the workflows easier for users, since they
wouldn't have to build the mapping of pseudos themselves, but with the
advent of
aiida-pseudoand the input generators, this is no longer anissue and it is preferable to directly pass the pseudos into the
pseudosinput namespace.