CLI: filter cutoffs from JSON file for family cutoffs set

src/aiida_pseudo/cli/family.py

@@ -85,8 +85,17 @@ 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 = {}
+    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}`: {exception}', param_hint='CUTOFFS'
+            ) 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

@@ -1,6 +1,7 @@
 # -*- coding: utf-8 -*-
 # pylint: disable=unused-argument,redefined-outer-name
 """Tests for the command `aiida-pseudo family`."""
+from copy import deepcopy
 import json
 
 from aiida.orm import Group
@@ -31,13 +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
-    filepath.write_text(json.dumps({'Ar': {'cutoff_rho': 300}}))
+    # Missing cutoffs
+    high_cutoffs = deepcopy(cutoffs_dict['high'])
+    high_cutoffs['Ar'].pop('cutoff_wfc')
+    filepath.write_text(json.dumps(high_cutoffs))
     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 'Error: Invalid value for CUTOFFS: ' in result.output
     assert sorted(family.get_cutoff_stringencies()) == sorted(['low', 'normal'])
 
-    # Set correct stringency
+    # Set the high stringency
     stringency = 'high'
     filepath.write_text(json.dumps(cutoffs_dict['high']))
     result = run_cli_command(cmd_family_cutoffs_set, [family.label, str(filepath), '-s', stringency])
@@ -46,6 +49,16 @@ def test_family_cutoffs_set(run_cli_command, get_pseudo_family, generate_cutoffs
     assert sorted(family.get_cutoff_stringencies()) == sorted(['low', 'normal', 'high'])
     assert family.get_cutoffs(stringency) == cutoffs_dict[stringency]
 
+    # Additional keys in the cutoffs should be accepted and simply ignored
+    stringency = 'invalid'
+    high_cutoffs = deepcopy(cutoffs_dict['high'])
+    high_cutoffs['Ar']['GME'] = 'moon'
+    filepath.write_text(json.dumps(high_cutoffs))
+    result = run_cli_command(cmd_family_cutoffs_set, [family.label, str(filepath), '-s', stringency])
+    assert 'Success: set cutoffs for' in result.output
+    assert sorted(family.get_cutoff_stringencies()) == sorted(['low', 'normal', 'high', stringency])
+    assert family.get_cutoffs(stringency) == cutoffs_dict['high']
+
 
 @pytest.mark.usefixtures('clear_db')
 def test_family_cutoffs_set_unit(run_cli_command, get_pseudo_family, generate_cutoffs, tmp_path):