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PwBaseWorkChain: deprecate the pseudo_family input #603

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merged 1 commit into from
Oct 29, 2020

Commits on Oct 29, 2020

  1. PwBaseWorkChain: deprecate the pseudo_family input

    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.
    sphuber committed Oct 29, 2020
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