update nscf kpoints distance

src/aiidalab_qe/app/configuration/__init__.py

@@ -66,21 +66,28 @@ def __init__(self, **kwargs):
             "workchain": self.workchain_settings,
             "advanced": self.advanced_settings,
         }
+
+        # list of trailets to link
+        # if new trailets are added to the settings, they need to be added here
+        trailets_list = ["input_structure", "protocol", "electronic_type", "spin_type"]
+
         # then add plugin specific settings
         entries = get_entry_items("aiidalab_qe.properties", "setting")
         for identifier, entry_point in entries.items():
             self.settings[identifier] = entry_point(parent=self)
             self.settings[identifier].identifier = identifier
             # link basic protocol to all plugin specific protocols
-            if hasattr(self.settings[identifier], "workchain_protocol"):
-                ipw.dlink(
-                    (self.workchain_settings.workchain_protocol, "value"),
-                    (self.settings[identifier].workchain_protocol, "value"),
-                )
             if identifier in self.workchain_settings.properties:
                 self.workchain_settings.properties[identifier].run.observe(
                     self._update_panel, "value"
                 )
+            # link the trailets if they exist in the plugin specific settings
+            for trailet in trailets_list:
+                if hasattr(self.settings[identifier], trailet):
+                    ipw.dlink(
+                        (self.advanced_settings, trailet),
+                        (self.settings[identifier], trailet),
+                    )
 
         self._submission_blocker_messages = ipw.HTML()
 

src/aiidalab_qe/plugins/pdos/__init__.py

@@ -1,6 +1,7 @@
 from aiidalab_qe.common.panel import OutlinePanel
 
 from .result import Result
+from .setting import Setting
 from .workchain import workchain_and_builder
 
 
@@ -11,6 +12,7 @@ class PdosOutline(OutlinePanel):
 
 pdos = {
     "outline": PdosOutline,
+    "setting": Setting,
     "result": Result,
     "workchain": workchain_and_builder,
 }

src/aiidalab_qe/plugins/pdos/setting.py

@@ -0,0 +1,76 @@
+# -*- coding: utf-8 -*-
+"""Panel for Pdos plugin."""
+import ipywidgets as ipw
+import traitlets as tl
+from aiida import orm
+from aiida_quantumespresso.calculations.functions.create_kpoints_from_distance import (
+    create_kpoints_from_distance,
+)
+
+from aiidalab_qe.common.panel import Panel
+
+# nscf_kpoints_distance values from PdosWorkChain
+NSCF_DISTANCE_MAP = {
+    "fast": 0.5,
+    "moderate": 0.1,
+    "precise": 0.05,
+}
+
+
+class Setting(Panel):
+    title = "Pdos Settings"
+    identifier = "pdos"
+    input_structure = tl.Instance(orm.StructureData, allow_none=True)
+    protocol = tl.Unicode(allow_none=True)
+
+    def __init__(self, **kwargs):
+        self.settings_title = ipw.HTML(
+            """<div style="padding-top: 0px; padding-bottom: 0px">
+            <h4>Settings</h4></div>"""
+        )
+        # nscf kpoints setting widget
+        self.nscf_kpoints_distance = ipw.BoundedFloatText(
+            min=0.001,
+            step=0.01,
+            value=0.1,
+            description="NSCF K-points distance (1/Å):",
+            disabled=False,
+            style={"description_width": "initial"},
+        )
+        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,
+            ipw.HBox([self.nscf_kpoints_distance, self.mesh_grid]),
+        ]
+        super().__init__(**kwargs)
+
+    @tl.observe("protocol")
+    def _procotol_changed(self, change):
+        self.nscf_kpoints_distance.value = NSCF_DISTANCE_MAP[change["new"]]
+        self._display_mesh()
+
+    @tl.observe("input_structure")
+    def _update_structure(self, _=None):
+        self._display_mesh()
+
+    def _display_mesh(self, _=None):
+        if self.input_structure is None:
+            return
+        mesh = create_kpoints_from_distance(
+            self.input_structure,
+            orm.Float(self.nscf_kpoints_distance.value),
+            orm.Bool(True),
+        )
+        self.mesh_grid.value = "Mesh " + str(mesh.get_kpoints_mesh()[0])
+
+    def get_panel_value(self):
+        """Return a dictionary with the input parameters for the plugin."""
+        return {
+            "nscf_kpoints_distance": self.nscf_kpoints_distance.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)

src/aiidalab_qe/plugins/pdos/workchain.py

@@ -11,12 +11,13 @@ def get_builder(codes, structure, parameters, **kwargs):
     dos_code = codes.get("dos", None)
     projwfc_code = codes.get("projwfc", None)
     protocol = parameters["workchain"]["protocol"]
-    #
+
     scf_overrides = deepcopy(parameters["advanced"])
     nscf_overrides = deepcopy(parameters["advanced"])
-    nscf_overrides.pop("kpoints_distance", None)
-    nscf_overrides["pw"]["parameters"]["SYSTEM"].pop("smearing", None)
-    nscf_overrides["pw"]["parameters"]["SYSTEM"].pop("degauss", None)
+
+    # 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,