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CLI: separate established families from non-established ones #94

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CLI: separate established families from non-established ones #94

wants to merge 4 commits into from

Commits on Jun 11, 2021

  1. CLI: filter cutoffs from JSON file for family cutoffs set 

    Currently the `family cutoffs set` command requires that the JSON file
that contains the cutoffs _only_ has the cutoff keys specified for each
element. This is because the cutoffs are validated by the
`RecommendedCutoffMixin.validate_cutoffs()` method, which doesn't allow
for extraneous keys.

However, the  `.json`  file could have been adapted by the user from e.g. the
SSSP `metadata.json` or some other dictionary that also contains other keys.
As long as the cutoff keys are defined, we shouldn't raise an error just because
there are other keys present.

Here we first filter the data loaded from the JSON file for the cutoffs,
before passing the dictionary to the `set_cutoffs` method.
    @mbercx
    mbercx committed Jun 11, 2021
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  2. CLI: block family cutoffs set for established families 

    One of the motivations of having dedicated and automated CLI commands to
install established pseudpotential families like the SSSP or the
Pseudo-dojo normconserving pseudopotentials is to try and prevent that
the pseudopotentials or recommended cutoffs deviate from the official
ones. However, the `family cutoffs set` command currently allows the
user to change the recommended cutoffs easily through the CLI.

In order to prevent this, we block usage of the command for `SsspFamily`
and `PseudoDojoFamily`'s, by adding an `exclude` input argument to the
`PseudoPotentialFamilyParam`, where the entry points of the classes that
should be disallowed can be provided. This is then used to adapt the
option decorator for the `PSEUDO_POTENTIAL_FAMILY` input argument of
`family cutoffs set`.

Note that the user _can_ still install e.g. the SSSP with their own
recommended cutoffs using the `install family` command as a
`CutoffsPseudoPotentialFamily`. However, the `SsspFamily` class is
reserved for pseudopotentials installed with the automated install
command.
    @mbercx
    mbercx committed Jun 11, 2021
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  3. CLI: add install --from-dir for sssp and pseudo-dojo 

    Our workaround for installing an "established" family like a `SsspFamily`
or `PseudoDojoFamily` required using the `install family` command, but
this is explicitly forbidden since we do not want the user to be able to
install an arbitrary set of pseudopotentials as one of these classes.
This means there is currently no way to install the archive and metadata
obtained with the `--download` option of the automated install commands.

Here, we add the `--from-dir` option to the automated install commands
to allow the user to install the downloaded pseudopotentials and set the
recommended cutoffs automatically for an `SsspFamily` or
`PseudoDojoFamily`.
    @mbercx
    mbercx committed Jun 11, 2021
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  4. Switch to --from-download install

    @mbercx
    mbercx committed Jun 11, 2021
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