From 498aee71c894deebc44906618d99aa379ef5fee2 Mon Sep 17 00:00:00 2001
From: Marnik Bercx <mbercx@gmail.com>
Date: Fri, 25 Feb 2022 11:27:08 +0100
Subject: [PATCH] FIX: Reporting when only PDOS is calculated (#207)

Fix two issues when calculating only the PDOS:

* Show the correct energy cutoffs and k-points distance for the SCF.
* Properly show the "Electronic Structure" output, which currently isn't
shown because the `_update_view` method only checks for the
`band_structure` output.
---
 aiidalab_qe/node_view.py | 19 ++++++++++---------
 aiidalab_qe/report.py    |  6 ++++++
 2 files changed, 16 insertions(+), 9 deletions(-)

diff --git a/aiidalab_qe/node_view.py b/aiidalab_qe/node_view.py
index ccb0bc54a..07b58535d 100644
--- a/aiidalab_qe/node_view.py
+++ b/aiidalab_qe/node_view.py
@@ -116,12 +116,14 @@ def export_bands_data(work_chain_node):
             )[0]
         )
         data["fermi_level"] = work_chain_node.outputs.band_parameters["fermi_energy"]
-        return jsanitize(data)
+        return [
+            jsanitize(data),
+        ]
 
 
 def export_pdos_data(work_chain_node):
     if "dos" in work_chain_node.outputs:
-        fermi_energy = work_chain_node.outputs.band_parameters["fermi_energy"]
+        fermi_energy = work_chain_node.outputs.nscf_parameters["fermi_energy"]
         x_label, energy_dos, energy_units = work_chain_node.outputs.dos.get_x()
         tdos_values = {
             f"{n} | {u}": v for n, v, u in work_chain_node.outputs.dos.get_y()
@@ -483,12 +485,11 @@ def _update_view(self):
                 self._show_structure()
                 self._results_shown.add("structure")
 
-            if (
-                "band_structure" not in self._results_shown
-                and "band_structure" in self.node.outputs
+            if "electronic_structure" not in self._results_shown and (
+                "band_structure" in self.node.outputs or "dos" in self.node.outputs
             ):
-                self._show_band_structure()
-                self._results_shown.add("band_structure")
+                self._show_electronic_structure()
+                self._results_shown.add("electronic_structure")
 
     def _show_structure(self):
         self._structure_view = StructureDataViewer(
@@ -497,12 +498,12 @@ def _show_structure(self):
         self.result_tabs.children[1].children = [self._structure_view]
         self.result_tabs.set_title(1, "Final Geometry")
 
-    def _show_band_structure(self):
+    def _show_electronic_structure(self):
         data = export_data(self.node)
         bands_data = data.get("bands", None)
         dos_data = data.get("dos", None)
         self._bands_plot_view = BandsPlotWidget(
-            bands=[bands_data], dos=dos_data, plot_fermilevel=True
+            bands=bands_data, dos=dos_data, plot_fermilevel=True
         )
         self.result_tabs.children[2].children = [self._bands_plot_view]
         self.result_tabs.set_title(2, "Electronic Structure")
diff --git a/aiidalab_qe/report.py b/aiidalab_qe/report.py
index 8d586a6fe..d5f0e55b6 100644
--- a/aiidalab_qe/report.py
+++ b/aiidalab_qe/report.py
@@ -90,6 +90,12 @@ def _generate_report_dict(qeapp_wc):
             scf_kpoints_distance = qeapp_wc.inputs.bands.scf.kpoints_distance.value
         bands_kpoints_distance = qeapp_wc.inputs.bands.bands_kpoints_distance.value
     if run_pdos:
+        scf_kpoints_distance = (
+            scf_kpoints_distance or qeapp_wc.inputs.pdos.scf.kpoints_distance.value
+        )
+        pw_parameters = (
+            pw_parameters or qeapp_wc.inputs.pdos.scf.pw.parameters.get_dict()
+        )
         nscf_kpoints_distance = qeapp_wc.inputs.pdos.nscf.kpoints_distance.value
 
     if pw_parameters: