SCF only process info to workchain inspect

aiidalab · Sep 1, 2022 · d5ad3ce · d5ad3ce
1 parent 96caa11
commit d5ad3ce
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Showing 2 changed files with 9 additions and 5 deletions.
diff --git a/aiidalab_qe/process.py b/aiidalab_qe/process.py
@@ -82,21 +82,26 @@ def find_work_chains(cls):
         for process in projected[1:]:
             pk = process[0]
             formula = load_node(pk).inputs.structure.get_formula()
-            if "relax" in load_node(pk).inputs:
-                relax_info = "structure is relaxed"
-            else:
-                relax_info = "structure is not relaxed"
 
             properties = []
             if "pdos" in load_node(pk).inputs:
                 properties.append("pdos")
             if "bands" in load_node(pk).inputs:
                 properties.append("bands")
+
+            if "relax" not in load_node(pk).inputs:
+                relax_info = "structure is not relaxed"
+            if "relax" in load_node(pk).inputs and properties:
+                relax_info = "structure is relaxed"
+            if "relax" in load_node(pk).inputs and not properties:
+                relax_info = "structure is not relaxed"
+                properties = ["SCF only"]
 
             if not properties:
                 properties_info = ""
             else:
                 properties_info = f"properties on {', '.join(properties)}"
+
             yield cls.WorkChainData(
                 formula=formula,
                 relax_info=relax_info,

diff --git a/aiidalab_qe/steps.py b/aiidalab_qe/steps.py
@@ -6,7 +6,6 @@
     * Carl Simon Adorf <simon.adorf@epfl.ch>
 """
 import os
-from pickle import NONE
 
 import ipywidgets as ipw
 import traitlets