PwBandsWorkChain: Respect bands_kpoints in overrides (#1021)

The `bands_kpoints` wasn't be respected if specified in the overrides and
passed to the `PwBandsWorkChain.get_builder_from_protocol`.

Author: bastonero

src/aiida_quantumespresso/workflows/pw/bands.py

@@ -163,7 +163,10 @@ def get_builder_from_protocol(cls, code, structure, protocol=None, overrides=Non
         builder.bands = bands
         builder.clean_workdir = orm.Bool(inputs['clean_workdir'])
         builder.nbands_factor = orm.Float(inputs['nbands_factor'])
-        builder.bands_kpoints_distance = orm.Float(inputs['bands_kpoints_distance'])
+        if 'bands_kpoints' in inputs:
+            builder.bands_kpoints = inputs['bands_kpoints']
+        else:
+            builder.bands_kpoints_distance = orm.Float(inputs['bands_kpoints_distance'])
 
         return builder
 

tests/workflows/protocols/pw/test_bands.py

@@ -74,6 +74,18 @@ def test_relax_type(fixture_code, generate_structure):
     assert 'CELL' not in builder.relax['base']['pw']['parameters'].get_dict()
 
 
+def test_bands_kpoints_overrides(fixture_code, generate_structure, generate_kpoints_mesh):
+    """Test specifying bands kpoints ``overrides`` for the ``get_builder_from_protocol()`` method."""
+    code = fixture_code('quantumespresso.pw')
+    structure = generate_structure('silicon')
+
+    bands_kpoints = generate_kpoints_mesh(3)
+    overrides = {'bands_kpoints': bands_kpoints}
+    builder = PwBandsWorkChain.get_builder_from_protocol(code, structure, overrides=overrides)
+    assert builder.bands_kpoints == bands_kpoints  # pylint: disable=no-member
+    assert 'bands_kpoints_distance' not in builder
+
+
 def test_options(fixture_code, generate_structure):
     """Test specifying ``options`` for the ``get_builder_from_protocol()`` method."""
     code = fixture_code('quantumespresso.pw')