Update tests

Author: edan-bainglass

tests/configuration/test_advanced.py

@@ -192,20 +192,23 @@ def test_advanced_magnetic_settings(generate_structure_data):
         MagnetizationConfigurationSettingsModel,
         MagnetizationConfigurationSettingsPanel,
     )
+    from aiidalab_qe.utils import fetch_pseudo_family_by_label
 
     model = MagnetizationConfigurationSettingsModel()
     magnetic = MagnetizationConfigurationSettingsPanel(model=model)
-    magnetic.render()
 
-    model.family = "SSSP/1.3/PBE/efficiency"
+    pseudo_family = fetch_pseudo_family_by_label("SSSP/1.3/PBE/efficiency")
 
     structure = generate_structure_data(name="LiCoO2")
     model.input_structure = structure
-    model._update_default_moments()
+    model.spin_type = "collinear"
+    model.dictionary = {
+        kind.name: pseudo_family.get_pseudo(kind.symbol).uuid
+        for kind in structure.kinds
+    }
+
+    magnetic.render()
 
-    # The sssp fixture sets the number of valence electrons to 4 for all electrons. Here, we are only
-    # testing that the correct logic is applied, i.e., 0.1 * number of electrons for elements with
-    # default magnetic moment 0.
     assert model._defaults["moments"] == {"Li": 0.4, "Co": 5, "O": 0.4}
 
     structure = StructureData(
@@ -215,14 +218,31 @@ def test_advanced_magnetic_settings(generate_structure_data):
             [1.923685, 1.110640, 3.141364],
         ]
     )
-    structure.append_atom(position=(0.0, 0.0, 0.0), symbols="Ni", name="Ni1")
     structure.append_atom(
-        position=(1.923685, 1.110640, 0.785341), symbols="Ni", name="Ni2"
+        position=(0.0, 0.0, 0.0),
+        symbols="Ni",
+        name="Ni1",
+    )
+    structure.append_atom(
+        position=(1.923685, 1.110640, 0.785341),
+        symbols="Ni",
+        name="Ni2",
+    )
+    structure.append_atom(
+        position=(1.923685, 0.0, 2.356204),
+        symbols="O",
+        name="O1",
+    )
+    structure.append_atom(
+        position=(1.923685, 0.0, 0.785341),
+        symbols="O",
+        name="O2",
     )
-    structure.append_atom(position=(1.923685, 0.0, 2.356204), symbols="O", name="O1")
-    structure.append_atom(position=(1.923685, 0.0, 0.785341), symbols="O", name="O2")
 
     model.input_structure = structure
-    model._update_default_moments()
+    model.dictionary = {
+        kind.name: pseudo_family.get_pseudo(kind.symbol).uuid
+        for kind in structure.kinds
+    }
 
     assert model._defaults["moments"] == {"O1": 0.4, "O2": 0.4, "Ni1": 5, "Ni2": 5}

tests/conftest.py

@@ -20,6 +20,7 @@
     "Si",
     "Co",
     "Mo",
+    "Ni",
 ]
 
 
@@ -308,11 +309,11 @@ def pseudodojo(generate_upf_data_for_session):
 def generate_upf_data():
     """Return a `UpfData` instance for the given element a file for which should exist in `tests/fixtures/pseudos`."""
 
-    def _generate_upf_data(element, filename=None, perturb=False):
+    def _generate_upf_data(element, filename=None, z_valence=4):
         """Return `UpfData` node."""
         from aiida_pseudo.data.pseudo import UpfData
 
-        z_valence = 5.0 if perturb else 4.0
+        z_valence = str(float(z_valence))
         content = f'<UPF version="2.0.1"><PP_HEADER\nelement="{element}"\nz_valence="{z_valence}"\n/></UPF>\n'
         stream = io.BytesIO(content.encode("utf-8"))
 

tests/test_pseudo.py

@@ -211,7 +211,7 @@ def test_pseudos_settings(generate_structure_data, generate_upf_data):
 
     # Test reset from uploaded state
     uploader: PseudoUploadWidget = pseudos.setter_widget.children[1]
-    new_O_pseudo = generate_upf_data("O", "O_new.upf", perturb=True)
+    new_O_pseudo = generate_upf_data("O", "O_new.upf", z_valence=5)
     uploader._on_file_upload(
         {
             "new": {
@@ -290,7 +290,7 @@ def test_pseudo_upload_widget(generate_upf_data):
     assert "Identical pseudo" in w.message
 
     # Check different content but same filename is rejected
-    different_content_same_filename = generate_upf_data("O", "O.upf", perturb=True)
+    different_content_same_filename = generate_upf_data("O", "O.upf", z_valence=6)
     w._on_file_upload(
         {
             "new": {
@@ -319,11 +319,11 @@ def test_pseudo_upload_widget(generate_upf_data):
     assert "not a valid UPF file" in w.message
 
     # Check valid pseudo is accepted
-    valid = generate_upf_data("O", "O_new.upf", perturb=True)
+    valid = generate_upf_data("O", "O_valid.upf", z_valence=7)
     w._on_file_upload(
         {
             "new": {
-                "O_new.upf": {
+                "O_valid.upf": {
                     "content": bytes(
                         valid.get_content(),
                         encoding="utf-8",
@@ -332,5 +332,5 @@ def test_pseudo_upload_widget(generate_upf_data):
             },
         }
     )
-    assert w.pseudo.filename == "O_new.upf"
+    assert w.pseudo.filename == "O_valid.upf"
     assert "uploaded successfully" in w.message