Feature/handling molecules (aiidalab#834)

- Include the option molecule for StructureData editor
- Band structure calculation should be disabled
- Cell Optimizatio not available if structure is molecule
- kpoint_distance should be disable and force [1,1,1]
- Realoading an old workflow should restore normal behavior of app

src/aiidalab_qe/app/configuration/__init__.py

@@ -45,6 +45,11 @@ def __init__(self, **kwargs):
             (self.advanced_settings, "input_structure"),
         )
         #
+        ipw.dlink(
+            (self, "input_structure"),
+            (self.workchain_settings, "input_structure"),
+        )
+        #
         self.built_in_settings = [
             self.workchain_settings,
             self.advanced_settings,

src/aiidalab_qe/app/configuration/advanced.py

@@ -107,11 +107,7 @@ def __init__(self, default_protocol=None, **kwargs):
             style={"description_width": "initial"},
         )
         self.mesh_grid = ipw.HTML()
-        ipw.dlink(
-            (self.override, "value"),
-            (self.kpoints_distance, "disabled"),
-            lambda override: not override,
-        )
+        self.create_kpoints_distance_link()
         self.kpoints_distance.observe(self._callback_value_set, "value")
 
         # Hubbard setting widget
@@ -285,6 +281,20 @@ def __init__(self, default_protocol=None, **kwargs):
         # Default settings to trigger the callback
         self.reset()
 
+    def create_kpoints_distance_link(self):
+        """Create the dlink for override and kpoints_distance."""
+        self.kpoints_distance_link = ipw.dlink(
+            (self.override, "value"),
+            (self.kpoints_distance, "disabled"),
+            lambda override: not override,
+        )
+
+    def remove_kpoints_distance_link(self):
+        """Remove the kpoints_distance_link."""
+        if hasattr(self, "kpoints_distance_link"):
+            self.kpoints_distance_link.unlink()
+            del self.kpoints_distance_link
+
     def _create_electron_maxstep_widgets(self):
         self.electron_maxstep = ipw.BoundedIntText(
             min=20,
@@ -332,10 +342,22 @@ def _update_input_structure(self, change):
             self.hubbard_widget.update_widgets(change["new"])
             if isinstance(self.input_structure, HubbardStructureData):
                 self.override.value = True
+            if self.input_structure.pbc == (False, False, False):
+                self.kpoints_distance.value = 100.0
+                self.kpoints_distance.disabled = True
+                if hasattr(self, "kpoints_distance_link"):
+                    self.remove_kpoints_distance_link()
+            else:
+                # self.kpoints_distance.disabled = False
+                if not hasattr(self, "kpoints_distance_link"):
+                    self.create_kpoints_distance_link()
         else:
             self.magnetization.input_structure = None
             self.pseudo_setter.structure = None
             self.hubbard_widget.update_widgets(None)
+            self.kpoints_distance.disabled = False
+            if not hasattr(self, "kpoints_distance_link"):
+                self.create_kpoints_distance_link()
 
     @tl.observe("electronic_type")
     def _electronic_type_changed(self, change):
@@ -356,7 +378,14 @@ def _update_settings_from_protocol(self, protocol):
 
         parameters = PwBaseWorkChain.get_protocol_inputs(protocol)
 
-        self.kpoints_distance.value = parameters["kpoints_distance"]
+        if self.input_structure:
+            if self.input_structure.pbc == (False, False, False):
+                self.kpoints_distance.value = 100.0
+                self.kpoints_distance.disabled = True
+            else:
+                self.kpoints_distance.value = parameters["kpoints_distance"]
+        else:
+            self.kpoints_distance.value = parameters["kpoints_distance"]
 
         num_atoms = len(self.input_structure.sites) if self.input_structure else 1
 
@@ -630,6 +659,10 @@ def reset(self):
                 self.pseudo_setter._reset()
             else:
                 self.pseudo_setter._reset()
+                if self.input_structure.pbc == (False, False, False):
+                    self.kpoints_distance.value = 100.0
+                    self.kpoints_distance.disabled = True
+
             # reset the magnetization
             self.magnetization.reset()
             # reset the hubbard widget

src/aiidalab_qe/app/configuration/workflow.py

@@ -4,7 +4,9 @@
 """
 
 import ipywidgets as ipw
+import traitlets as tl
 
+from aiida import orm
 from aiida_quantumespresso.common.types import RelaxType
 from aiidalab_qe.app.parameters import DEFAULT_PARAMETERS
 from aiidalab_qe.app.utils import get_entry_items
@@ -49,6 +51,8 @@ class WorkChainSettings(Panel):
         with less precision and the "precise" protocol to aim at best accuracy (at the price of longer/costlier calculations).</div>"""
     )
 
+    input_structure = tl.Instance(orm.StructureData, allow_none=True)
+
     def __init__(self, **kwargs):
         # RelaxType: degrees of freedom in geometry optimization
         self.relax_type = ipw.ToggleButtons(
@@ -141,6 +145,37 @@ def update_reminder_info(change, name=name):
             **kwargs,
         )
 
+    @tl.observe("input_structure")
+    def _on_input_structure_change(self, change):
+        """Update the relax type options based on the input structure."""
+        structure = change["new"]
+        if structure is None or structure.pbc != (False, False, False):
+            self.relax_type.options = [
+                ("Structure as is", "none"),
+                ("Atomic positions", "positions"),
+                ("Full geometry", "positions_cell"),
+            ]
+            # Ensure the value is in the options
+            if self.relax_type.value not in [
+                option[1] for option in self.relax_type.options
+            ]:
+                self.relax_type.value = "positions_cell"
+
+            self.properties["bands"].run.disabled = False
+        elif structure.pbc == (False, False, False):
+            self.relax_type.options = [
+                ("Structure as is", "none"),
+                ("Atomic positions", "positions"),
+            ]
+            # Ensure the value is in the options
+            if self.relax_type.value not in [
+                option[1] for option in self.relax_type.options
+            ]:
+                self.relax_type.value = "positions"
+
+            self.properties["bands"].run.value = False
+            self.properties["bands"].run.disabled = True
+
     def get_panel_value(self):
         # Work chain settings
         relax_type = self.relax_type.value
@@ -192,6 +227,7 @@ def set_panel_value(self, parameters):
 
     def reset(self):
         """Reset the panel to the default value."""
+        self.input_structure = None
         for key in ["relax_type", "spin_type", "electronic_type"]:
             getattr(self, key).value = DEFAULT_PARAMETERS["workchain"][key]
         self.workchain_protocol.value = DEFAULT_PARAMETERS["workchain"]["protocol"]

src/aiidalab_qe/app/main.py

@@ -139,6 +139,7 @@ def _observe_process_selection(self, change):
                     self.structure_step.structure = process.inputs.structure
                     self.structure_step.confirm()
                     self.submit_step.process = process
+
             # set ui_parameters
             # print out error message if yaml format ui_parameters is not reachable
             ui_parameters = process.base.extras.get("ui_parameters", {})

src/aiidalab_qe/app/result/summary_viewer.py

@@ -23,6 +23,7 @@
     (True, True, True): "xyz",
     (True, True, False): "xy",
     (True, False, False): "x",
+    (False, False, False): "molecule",
 }
 
 VDW_CORRECTION_VERSION = {

src/aiidalab_qe/common/widgets.py

@@ -465,11 +465,7 @@ def __init__(self, title=""):
             layout={"width": "initial"},
         )
         self.periodicity = ipw.RadioButtons(
-            options=[
-                "xyz",
-                "xy",
-                "x",
-            ],
+            options=["xyz", "xy", "x", "molecule"],
             value="xyz",
             description="Periodicty: ",
             layout={"width": "initial"},
@@ -613,6 +609,7 @@ def _select_periodicity(self, _=None):
             "xyz": (True, True, True),
             "xy": (True, True, False),
             "x": (True, False, False),
+            "molecule": (False, False, False),
         }
         new_structure = deepcopy(self.structure)
         new_structure.set_pbc(periodicity_options[self.periodicity.value])

src/aiidalab_qe/plugins/pdos/setting.py

@@ -27,6 +27,8 @@ def __init__(self, **kwargs):
         self.description = ipw.HTML(
             """<div style="line-height: 140%; padding-top: 0px; padding-bottom: 5px">
                 By default, the tetrahedron method is used for PDOS calculation. If required you can apply Gaussian broadening with a custom degauss value.
+                <br>
+                For molecules and systems with localized orbitals, it is recommended to use a custom degauss value.
             </div>"""
         )
         # nscf kpoints setting widget
@@ -87,6 +89,12 @@ def _procotol_changed(self, change):
     @tl.observe("input_structure")
     def _update_structure(self, _=None):
         self._display_mesh()
+        # For molecules this is compulsory
+        if self.input_structure and self.input_structure.pbc == (False, False, False):
+            self.nscf_kpoints_distance.value = 100
+            self.nscf_kpoints_distance.disabled = True
+            self.use_pdos_degauss.value = True
+            self.use_pdos_degauss.disabled = True
 
     def _display_mesh(self, _=None):
         if self.input_structure is None:

tests/configuration/test_advanced.py

@@ -95,6 +95,43 @@ def test_advanced_kpoints_settings():
     assert w.value.get("kpoints_distance") == 0.5
 
 
+def test_advanced_molecule_settings(generate_structure_data):
+    """Test kpoint setting of advanced setting widget."""
+    from aiidalab_qe.app.configuration.advanced import AdvancedSettings
+
+    w = AdvancedSettings()
+
+    # Check the disable of is bind to override switch
+    assert w.kpoints_distance.disabled is True
+
+    w.override.value = True
+    assert w.kpoints_distance.disabled is False
+
+    # create molecule
+    structure = generate_structure_data(name="H2O", pbc=(False, False, False))
+    # Assign the molecule
+    w.input_structure = structure
+
+    # Check override can not modify the kpoints_distance
+    assert w.kpoints_distance.disabled is True
+    w.override.value = True
+    assert w.kpoints_distance.disabled is True
+
+    # Confirm the value of kpoints_distance is fixed
+    assert w.value.get("kpoints_distance") == 100.0
+
+    w.protocol = "fast"
+    assert w.value.get("kpoints_distance") == 100.0
+
+    # # Check reset
+    w.input_structure = None
+    w.reset()
+
+    # # the protocol will not be reset
+    assert w.protocol == "fast"
+    assert w.value.get("kpoints_distance") == 0.5
+
+
 def test_advanced_tot_charge_settings():
     """Test TotCharge widget."""
     from aiidalab_qe.app.configuration.advanced import AdvancedSettings

tests/conftest.py

@@ -98,6 +98,13 @@ def _generate_structure_data(name="silicon", pbc=(True, True, True)):
             structure.append_atom(position=(1.6, 0.92, 8.47), symbols="S")
             structure.append_atom(position=(1.6, 0.92, 11.6), symbols="S")
 
+        elif name == "H2O":
+            cell = [[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]
+            structure = orm.StructureData(cell=cell)
+            structure.append_atom(position=(0.0, 0.0, 0.0), symbols="H")
+            structure.append_atom(position=(0.0, 0.0, 1.0), symbols="O")
+            structure.append_atom(position=(0.0, 1.0, 0.0), symbols="H")
+
         structure.pbc = pbc
 
         return structure