Bump SSSP to 1.3 and DOJO version to 0.5

docs/source/development/architecture.rst

@@ -46,7 +46,7 @@ The dictionary has the following structure:
                 },
                 "pseudos": {"Si": "eaef3352-2b0e-4205-b404-e6565a88aec8"},
             },
-            "pseudo_family": "SSSP/1.2/PBEsol/efficiency",
+            "pseudo_family": "SSSP/1.3/PBEsol/efficiency",
             "kpoints_distance": 0.5,
         },
         "bands": {"kpath_2d": "hexagonal"},

docs/source/development/plugin.rst

@@ -206,7 +206,7 @@ The `parameters` passed to the `get_builder` function has the following structur
                 },
                 "pseudos": {"Si": "eaef3352-2b0e-4205-b404-e6565a88aec8"},
             },
-            "pseudo_family": "SSSP/1.2/PBEsol/efficiency",
+            "pseudo_family": "SSSP/1.3/PBEsol/efficiency",
             "kpoints_distance": 0.5,
         },
         "bands": {"kpath_2d": "hexagonal"},

src/aiidalab_qe/app/configuration/advanced.py

@@ -196,6 +196,10 @@ def _update_settings_from_protocol(self, protocol):
 
         self.kpoints_distance.value = parameters["kpoints_distance"]
 
+        # The pseudo_family read from the protocol (aiida-quantumespresso plugin settings)
+        # The logic is the same as the pseudo_family_selector widget
+        parameters["pseudo_family"] = self.pseudo_family_selector.value
+
     def _callback_value_set(self, _=None):
         """Callback function to set the parameters"""
         settings = {
@@ -299,10 +303,7 @@ def reset(self):
             self._update_settings_from_protocol(self.protocol)
 
             # reset the pseudo family
-            pseudo_family_dict = DEFAULT_PARAMETERS["advanced"]["pseudo_family"]
-            pseudo_family = PseudoFamily(**pseudo_family_dict)
-
-            self.pseudo_family_selector.load_from_pseudo_family(pseudo_family)
+            self.pseudo_family_selector.reset()
 
             # reset total charge
             self.total_charge.value = DEFAULT_PARAMETERS["advanced"]["tot_charge"]

src/aiidalab_qe/app/configuration/pseudos.py

@@ -78,7 +78,6 @@ def __init__(self, **kwargs):
         self.override = ipw.Checkbox(
             description="",
             indent=False,
-            value=False,
             layout=ipw.Layout(max_width="10%"),
         )
         self.set_pseudo_family_box = ipw.HBox(
@@ -140,6 +139,7 @@ def __init__(self, **kwargs):
         # this will trigger the callback to set the value of widgets to the default
         self._default_protocol = DEFAULT_PARAMETERS["workchain"]["protocol"]
         self.protocol = self._default_protocol
+        self.override.value = False
 
     def set_value(self, _=None):
         """The callback when the selection of pseudo family or dft functional is changed.

src/aiidalab_qe/app/parameters/qeapp.yaml

@@ -17,7 +17,7 @@ workchain:
 advanced:
     pseudo_family:
         library: SSSP
-        version: 1.2
+        version: 1.3
         functional: PBEsol
         accuracy: efficiency
     tot_charge: 0

src/aiidalab_qe/common/setup_pseudos.py

@@ -16,8 +16,8 @@
 
 from aiidalab_qe.common.widgets import ProgressBar
 
-SSSP_VERSION = "1.2"
-PSEUDODOJO_VERSION = "0.4"
+SSSP_VERSION = "1.3"
+PSEUDODOJO_VERSION = "0.5"
 
 EXPECTED_PSEUDOS = {
     f"SSSP/{SSSP_VERSION}/PBE/efficiency",

tests/conftest.py

@@ -168,6 +168,8 @@ def sssp(aiida_profile, generate_upf_data):
     from aiida.common.constants import elements
     from aiida.plugins import GroupFactory
 
+    from aiidalab_qe.common.setup_pseudos import SSSP_VERSION
+
     aiida_profile.clear_profile()
 
     SsspFamily = GroupFactory("pseudo.family.sssp")
@@ -214,7 +216,7 @@ def sssp(aiida_profile, generate_upf_data):
                 "cutoff_rho": 240.0,
             }
 
-        label = "SSSP/1.2/PBEsol/efficiency"
+        label = f"SSSP/{SSSP_VERSION}/PBEsol/efficiency"
         family = SsspFamily.create_from_folder(dirpath, label)
 
     family.set_cutoffs(cutoffs, stringency, unit="Ry")
@@ -515,9 +517,7 @@ def _generate_pdos_workchain(structure, spin_type="none"):
 
 @pytest.fixture
 def generate_bands_workchain(
-    fixture_localhost,
     fixture_code,
-    generate_xy_data,
     generate_bands_data,
     generate_workchain,
 ):
@@ -579,6 +579,8 @@ def _generate_qeapp_workchain(
 
         from aiida.orm.utils.serialize import serialize
 
+        from aiidalab_qe.app.configuration import ConfigureQeAppWorkChainStep
+        from aiidalab_qe.app.submission import SubmitQeAppWorkChainStep
         from aiidalab_qe.workflows import QeAppWorkChain
 
         # Step 1: select structure from example
@@ -595,7 +597,7 @@ def _generate_qeapp_workchain(
         s1.confirm()
         structure = s1.confirmed_structure
         # step 2 configure
-        s2 = app.configure_step
+        s2: ConfigureQeAppWorkChainStep = app.configure_step
         s2.workchain_settings.relax_type.value = relax_type
         # In order to parepare a complete inputs, I set all the properties to true
         # this can be overrided later
@@ -606,9 +608,10 @@ def _generate_qeapp_workchain(
         s2.advanced_settings.magnetization._set_magnetization_values(
             initial_magnetic_moments
         )
+        print(s2.advanced_settings.pseudo_family_selector.value)
         s2.confirm()
         # step 3 setup code and resources
-        s3 = app.submit_step
+        s3: SubmitQeAppWorkChainStep = app.submit_step
         s3.resources_config.num_cpus.value = 4
         builder = s3._create_builder()
         inputs = builder._inputs()

tests/test_configure.py

@@ -1,3 +1,6 @@
+from aiidalab_qe.common.setup_pseudos import PSEUDODOJO_VERSION, SSSP_VERSION
+
+
 def test_protocol():
     """Test the protocol.
     The protocol from workchain_settings will trigger the
@@ -31,12 +34,14 @@ def test_set_configuration_parameters():
     wg = ConfigureQeAppWorkChainStep()
     parameters = wg.get_configuration_parameters()
     parameters["workchain"]["relax_type"] = "positions"
-    parameters["advanced"]["pseudo_family"] = "SSSP/1.2/PBE/efficiency"
+    parameters["advanced"]["pseudo_family"] = f"SSSP/{SSSP_VERSION}/PBE/efficiency"
     wg.set_configuration_parameters(parameters)
     new_parameters = wg.get_configuration_parameters()
     assert parameters == new_parameters
     # test pseudodojo
-    parameters["advanced"]["pseudo_family"] = "PseudoDojo/0.4/PBEsol/SR/standard/upf"
+    parameters["advanced"][
+        "pseudo_family"
+    ] = f"PseudoDojo/{PSEUDODOJO_VERSION}/PBEsol/SR/standard/upf"
     wg.set_configuration_parameters(parameters)
     new_parameters = wg.get_configuration_parameters()
     assert parameters == new_parameters

tests/test_pseudo.py

@@ -75,7 +75,10 @@ def test_setup_pseudos_cmd(tmp_path):
     assert "--from-download" not in cmd
 
     # mock the source file
-    source_file = tmp_path / "PseudoDojo_0.4_PBEsol_SR_standard_upf.aiida_pseudo"
+    source_file = (
+        tmp_path
+        / f"PseudoDojo_{PSEUDODOJO_VERSION}_PBEsol_SR_standard_upf.aiida_pseudo"
+    )
     source_file.touch()
     cmd = _construct_cmd(pseudo_family, cwd=tmp_path)
     assert cmd == [
@@ -85,15 +88,15 @@ def test_setup_pseudos_cmd(tmp_path):
         "--functional",
         "PBEsol",
         "--version",
-        "0.4",
+        f"{PSEUDODOJO_VERSION}",
         "-p",
         "standard",
         "--relativistic",
         "SR",
         "--pseudo-format",
         "upf",
         "--from-download",
-        f"{str(tmp_path)}/PseudoDojo_0.4_PBEsol_SR_standard_upf.aiida_pseudo",
+        f"{str(tmp_path)}/PseudoDojo_{PSEUDODOJO_VERSION}_PBEsol_SR_standard_upf.aiida_pseudo",
     ]
 
 
@@ -146,19 +149,19 @@ def test_pseudos_family_selector_widget():
     w.override.value = True
 
     # test the default value
-    assert w.value == "SSSP/1.2/PBEsol/efficiency"
+    assert w.value == f"SSSP/{SSSP_VERSION}/PBEsol/efficiency"
 
     # Test if the protocol change the value will be updated
     w.protocol = "precise"
-    assert w.value == "SSSP/1.2/PBEsol/precision"
+    assert w.value == f"SSSP/{SSSP_VERSION}/PBEsol/precision"
 
     # test the functional change will update the value
     w.dft_functional.value = "PBE"
-    assert w.value == "SSSP/1.2/PBE/precision"
+    assert w.value == f"SSSP/{SSSP_VERSION}/PBE/precision"
 
     # Test if selecet new pseudo library the value will be updated
     w.library_selection.value = "PseudoDojo stringent"
-    assert w.value == "PseudoDojo/0.4/PBE/SR/stringent/upf"
+    assert w.value == f"PseudoDojo/{PSEUDODOJO_VERSION}/PBE/SR/stringent/upf"
 
 
 @pytest.mark.usefixtures("sssp")
@@ -168,7 +171,9 @@ def test_pseudos_setter_widget(generate_structure_data, generate_upf_data):
 
     # test the widget is set with the elements of the structure
     silicon = generate_structure_data("silicon")
-    w = PseudoSetter(structure=silicon, pseudo_family="SSSP/1.2/PBEsol/efficiency")
+    w = PseudoSetter(
+        structure=silicon, pseudo_family=f"SSSP/{SSSP_VERSION}/PBEsol/efficiency"
+    )
 
     assert "Si" in w.pseudos.keys()
     assert w.ecutwfc == 30

tests/test_result/test_summary_report.yml

@@ -17,11 +17,11 @@ properties:
 - pdos
 - relax
 protocol: fast
-pseudo_family: SSSP/1.2/PBEsol/efficiency
+pseudo_family: SSSP/1.3/PBEsol/efficiency
 pseudo_library: SSSP
 pseudo_link: https://www.materialscloud.org/discover/sssp/table/efficiency
 pseudo_protocol: efficiency
-pseudo_version: '1.2'
+pseudo_version: '1.3'
 relax_method: positions_cell
 relaxed: positions_cell
 scf_kpoints_distance: 0.5