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, this is causing issues for the workaround we have set
up for installing the SSSP and Pseudo-dojo families manually by first
downloading them, since the `metadata.json` obtained this way contains
other keys as well.

Here we first filter the data loaded from the JSON file for the cutoffs,
before passing the dictionary to the `set_cutoffs` method.

aiida_pseudo/cli/family.py

@@ -86,8 +86,15 @@ def cmd_family_cutoffs_set(family, cutoffs, stringency, unit):  # noqa: D301
     except ValueError as exception:
         raise click.BadParameter(f'`{cutoffs.name}` contains invalid JSON: {exception}', param_hint='CUTOFFS')
 
+    cutoffs_dict = dict()
+    for element, values in data.items():
+        try:
+            cutoffs_dict[element] = {'cutoff_wfc': values['cutoff_wfc'], 'cutoff_rho': values['cutoff_rho']}
+        except KeyError as exception:
+            raise click.BadParameter(f'`{cutoffs.name}` is missing cutoffs for element: {element}') from exception
+
     try:
-        family.set_cutoffs(data, stringency, unit=unit)
+        family.set_cutoffs(cutoffs_dict, stringency, unit=unit)
     except ValueError as exception:
         raise click.BadParameter(f'`{cutoffs.name}` contains invalid cutoffs: {exception}', param_hint='CUTOFFS')
 

tests/cli/test_family.py

@@ -32,9 +32,15 @@ def test_family_cutoffs_set(run_cli_command, get_pseudo_family, generate_cutoffs
     assert "Error: Missing option '-s' / '--stringency'" in result.output
     assert sorted(family.get_cutoff_stringencies()) == sorted(['low', 'normal'])
 
-    # Invalid cutoffs structure
+    # Missing cutoffs
     filepath.write_text(json.dumps({'Ar': {'cutoff_rho': 300}}))
     result = run_cli_command(cmd_family_cutoffs_set, [family.label, str(filepath), '-s', 'high'], raises=True)
+    assert 'is missing cutoffs for element:' in result.output
+    assert sorted(family.get_cutoff_stringencies()) == sorted(['low', 'normal'])
+
+    # Invalid cutoffs structure
+    filepath.write_text(json.dumps({'Ar': {'cutoff_rho': 300, 'cutoff_wfc': 300, 'GME': 'moon'}}))
+    result = run_cli_command(cmd_family_cutoffs_set, [family.label, str(filepath), '-s', 'high'], raises=True)
     assert 'Error: Invalid value for CUTOFFS:' in result.output
     assert sorted(family.get_cutoff_stringencies()) == sorted(['low', 'normal'])