Feature/degauss widget pdos tab (#833)

* Degauss widget for Optional Gaussian Broadening for the PDOS plugin

src/aiidalab_qe/plugins/pdos/setting.py

@@ -10,6 +10,8 @@
 from aiida_quantumespresso.workflows.pdos import PdosWorkChain
 from aiidalab_qe.common.panel import Panel
 
+RYDBERG_TO_EV = 13.605703976
+
 
 class Setting(Panel):
     title = "PDOS"
@@ -22,6 +24,11 @@ def __init__(self, **kwargs):
             """<div style="padding-top: 0px; padding-bottom: 0px">
             <h4>Settings</h4></div>"""
         )
+        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.
+            </div>"""
+        )
         # nscf kpoints setting widget
         self.nscf_kpoints_distance = ipw.BoundedFloatText(
             min=0.001,
@@ -31,15 +38,45 @@ def __init__(self, **kwargs):
             disabled=False,
             style={"description_width": "initial"},
         )
+        self.use_pdos_degauss = ipw.Checkbox(
+            value=False,
+            description="Use custom PDOS degauss",
+            style={"description_width": "initial"},
+        )
+        self.pdos_degauss = ipw.BoundedFloatText(
+            min=0.00001,
+            step=0.001,
+            value=0.005,
+            description="PDOS degauss (Ry):",
+            disabled=True,
+            style={"description_width": "initial"},
+        )
+        self.pdos_degauss_eV = ipw.HTML(
+            value=f"({self.pdos_degauss.value * RYDBERG_TO_EV:.4f} eV)",
+        )
+
+        self.use_pdos_degauss.observe(self._disable_pdos_degauss, "value")
+        self.pdos_degauss.observe(self._update_pdos_degauss_ev, "value")
         self.mesh_grid = ipw.HTML()
         self.nscf_kpoints_distance.observe(self._display_mesh, "value")
         self.nscf_kpoints_distance.observe(self._procotol_changed, "change")
         self.children = [
             self.settings_title,
+            self.description,
             ipw.HBox([self.nscf_kpoints_distance, self.mesh_grid]),
+            self.use_pdos_degauss,
+            ipw.HBox([self.pdos_degauss, self.pdos_degauss_eV]),
         ]
         super().__init__(**kwargs)
 
+    def _disable_pdos_degauss(self, change):
+        self.pdos_degauss.disabled = not change["new"]
+
+    def _update_pdos_degauss_ev(self, change):
+        new_value = change["new"] * RYDBERG_TO_EV
+        if self.pdos_degauss_eV.value != f"({new_value} eV)":
+            self.pdos_degauss_eV.value = f"({new_value:.4f} eV)"
+
     @tl.observe("protocol")
     def _procotol_changed(self, change):
         self.nscf_kpoints_distance.value = PdosWorkChain.get_protocol_inputs(
@@ -65,12 +102,18 @@ def get_panel_value(self):
         """Return a dictionary with the input parameters for the plugin."""
         return {
             "nscf_kpoints_distance": self.nscf_kpoints_distance.value,
+            "pdos_degauss": self.pdos_degauss.value,
+            "use_pdos_degauss": self.use_pdos_degauss.value,
         }
 
     def set_panel_value(self, input_dict):
         """Load a dictionary with the input parameters for the plugin."""
         self.nscf_kpoints_distance.value = input_dict.get("nscf_kpoints_distance", 0.1)
+        self.pdos_degauss.value = input_dict.get("pdos_degauss", 0.005)
+        self.use_pdos_degauss.value = input_dict.get("use_pdos_degauss", False)
 
     def reset(self):
         """Reset the panel to its default values."""
         self.nscf_kpoints_distance.value = 0.1
+        self.pdos_degauss.value = 0.005
+        self.use_pdos_degauss.value = False

src/aiidalab_qe/plugins/pdos/workchain.py

@@ -52,12 +52,26 @@ def get_builder(codes, structure, parameters, **kwargs):
     scf_overrides = deepcopy(parameters["advanced"])
     nscf_overrides = deepcopy(parameters["advanced"])
 
+    # Dos Projwfc overrides
+    dos_overrides = {"parameters": {"DOS": {}}}
+    projwfc_overrides = {"parameters": {"PROJWFC": {}}}
+
+    if parameters["pdos"]["use_pdos_degauss"]:
+        dos_overrides["parameters"]["DOS"] = {
+            "degauss": parameters["pdos"]["pdos_degauss"]
+        }
+        projwfc_overrides["parameters"]["PROJWFC"] = {
+            "degauss": parameters["pdos"]["pdos_degauss"]
+        }
+
     # Update the nscf kpoints distance from the setting panel
     nscf_overrides["kpoints_distance"] = parameters["pdos"]["nscf_kpoints_distance"]
 
     overrides = {
         "scf": scf_overrides,
         "nscf": nscf_overrides,
+        "dos": dos_overrides,
+        "projwfc": projwfc_overrides,
     }
     if dos_code is not None and projwfc_code is not None:
         pdos = PdosWorkChain.get_builder_from_protocol(

tests/test_submit_qe_workchain/test_create_builder_default.yml

@@ -43,6 +43,8 @@ codes:
     parallelization: {}
 pdos:
   nscf_kpoints_distance: 0.1
+  pdos_degauss: 0.005
+  use_pdos_degauss: false
 workchain:
   electronic_type: metal
   properties: