Added also the symprec in the estimation of the supercells to be comp…

…uted

- adding a reset for symprec
- adding upper and lower bound 1 and 1e-7 (if out of this range, automatically reset to max or min)
- added tests for all the new widgets/logics

src/aiidalab_qe_vibroscopy/app/settings.py

@@ -18,7 +18,7 @@
 import sys
 import os
 
-from aiida.plugins import CalculationFactory, DataFactory, WorkflowFactory
+from aiida.plugins import DataFactory
 
 HubbardStructureData = DataFactory("quantumespresso.hubbard_structure")
 
@@ -179,15 +179,15 @@ def change_supercell(_=None):
         self.supercell_hint_button = ipw.Button(
             description="Size hint",
             disabled=False,
-            width="500px",
+            width="100px",
             button_style="info",
         )
         # supercell hint (15A lattice params)
         self.supercell_hint_button.on_click(self._suggest_supercell)
 
         # reset supercell
         self.supercell_reset_button = ipw.Button(
-            description="Reset",
+            description="Reset hint",
             disabled=False,
             layout=ipw.Layout(width="100px"),
             button_style="warning",
@@ -211,8 +211,8 @@ def change_supercell(_=None):
                     [
                         self.supercell_selector,
                         self.supercell_hint_button,
-                        self.supercell_number_estimator,
                         self.supercell_reset_button,
+                        self.supercell_number_estimator,
                     ],
                 ),
             ]
@@ -222,10 +222,26 @@ def change_supercell(_=None):
 
         self.symmetry_symprec = ipw.FloatText(
             value=1e-5,
+            max=1,
+            min=1e-7,  # Ensure the value is always positive
+            step=1e-4,  # Step value of 1e-4
             description="Symmetry tolerance (symprec):",
             style={"description_width": "initial"},
             layout={"width": "300px"},
         )
+        self.symmetry_symprec.observe(self._estimate_supercells, "value")
+
+        # reset supercell
+        self.symmetry_symprec_reset_button = ipw.Button(
+            description="Reset symprec",
+            disabled=False,
+            layout=ipw.Layout(width="150px"),
+            button_style="warning",
+        )
+        # supercell reset reaction
+        self.symmetry_symprec_reset_button.on_click(
+            lambda _: setattr(self.symmetry_symprec, "value", 1e-5)
+        )
 
         self.children = [
             ipw.VBox(
@@ -251,7 +267,12 @@ def change_supercell(_=None):
                 ],
             ),
             self.supercell_widget,
-            self.symmetry_symprec,
+            ipw.HBox(
+                [
+                    self.symmetry_symprec,
+                    self.symmetry_symprec_reset_button,
+                ],
+            ),
         ]
 
         super().__init__(**kwargs)
@@ -308,6 +329,13 @@ def _estimate_supercells(self, _=None):
         if self.block:
             return
 
+        if self.symmetry_symprec.value > 1:
+            self.symmetry_symprec.value = 1
+        elif self.symmetry_symprec.value < 1e-5:
+            self.symmetry_symprec.value = 1e-5
+
+        symprec = self.symmetry_symprec.value
+
         self.supercell_number_estimator.value = spinner_html
 
         from aiida_phonopy.data.preprocess import PreProcessData
@@ -320,7 +348,7 @@ def _estimate_supercells(self, _=None):
                     [0, self._sc_y.value, 0],
                     [0, 0, self._sc_z.value],
                 ],
-                symprec=1e-5,
+                symprec=symprec,
                 distinguish_kinds=False,
                 is_symmetry=True,
             )

tests/test_settings.py

@@ -75,3 +75,51 @@ def test_x_settings(generate_structure_data):
     configure_step.workchain_settings.properties["vibronic"].run.value = True
     parameters = configure_step.settings["vibronic"].get_panel_value()
     assert parameters["supercell_selector"] == [2, 1, 1]
+
+
+@pytest.mark.usefixtures("sssp")
+def test_supercell_number_estimator(generate_structure_data):
+    """Test the settings of the vibroscopy app."""
+
+    from aiidalab_qe.app.configuration import ConfigureQeAppWorkChainStep
+
+    configure_step = ConfigureQeAppWorkChainStep()
+    structure = generate_structure_data("silicon")
+    configure_step.input_structure = structure
+    configure_step.workchain_settings.properties["vibronic"].run.value = True
+    parameters = configure_step.settings["vibronic"].get_panel_value()
+    assert parameters["supercell_selector"] == [2, 2, 2]
+    assert configure_step.settings["vibronic"].supercell_number_estimator.value == "1"
+    configure_step.settings["vibronic"]._suggest_supercell()
+    parameters = configure_step.settings["vibronic"].get_panel_value()
+    assert parameters["supercell_selector"] == [4, 4, 4]
+    assert configure_step.settings["vibronic"].supercell_number_estimator.value == "1"
+    configure_step.settings["vibronic"]._sc_x.value = 3
+    configure_step.settings["vibronic"]._sc_y.value = 2
+    configure_step.settings["vibronic"]._sc_z.value = 2
+    assert configure_step.settings["vibronic"].supercell_number_estimator.value == "4"
+    configure_step.settings["vibronic"]._reset_supercell()
+    configure_step.settings["vibronic"]._sc_x.value = 2
+    configure_step.settings["vibronic"]._sc_y.value = 2
+    configure_step.settings["vibronic"]._sc_z.value = 2
+    assert configure_step.settings["vibronic"].supercell_number_estimator.value == "1"
+
+
+@pytest.mark.usefixtures("sssp")
+def test_symprec(generate_structure_data):
+    """Test the settings of the vibroscopy app."""
+
+    from aiidalab_qe.app.configuration import ConfigureQeAppWorkChainStep
+
+    configure_step = ConfigureQeAppWorkChainStep()
+    structure = generate_structure_data("silicon")
+    configure_step.input_structure = structure
+    configure_step.workchain_settings.properties["vibronic"].run.value = True
+    parameters = configure_step.settings["vibronic"].get_panel_value()
+    assert parameters["symmetry_symprec"] == 1e-5
+    configure_step.settings["vibronic"].symmetry_symprec.value = 1
+    parameters = configure_step.settings["vibronic"].get_panel_value()
+    assert parameters["symmetry_symprec"] == 1
+    configure_step.settings["vibronic"].reset()
+    parameters = configure_step.settings["vibronic"].get_panel_value()
+    assert parameters["symmetry_symprec"] == 1e-5