report.py -re: xing

aiidalab · Nov 14, 2022 · 8b2daf3 · 8b2daf3
1 parent 792317e
commit 8b2daf3
Show file tree

Hide file tree

Showing 3 changed files with 18 additions and 20 deletions.
diff --git a/aiidalab_qe/process.py b/aiidalab_qe/process.py
@@ -96,7 +96,7 @@ def find_work_chains(cls):
                 relax_type = builder_parameters.get("relax_type")
 
                 if relax_type != "none":
-                    relax_info = "structure is not relaxed"
+                    relax_info = "structure is relaxed"
                 else:
                     relax_info = "static SCF calculation on structure"
             else:

diff --git a/aiidalab_qe/report.py b/aiidalab_qe/report.py
@@ -1,4 +1,3 @@
-from aiida.common.exceptions import NotExistentAttributeError
 from aiida.plugins import WorkflowFactory
 
 PwBaseWorkChain = WorkflowFactory("quantumespresso.pw.base")
@@ -99,24 +98,23 @@ def _generate_report_dict(qeapp_wc):
         # read default from protocol
         smearing = default_params["smearing"]
 
-    try:
-        pw_parameters = qeapp_wc.inputs.relax.base.pw.parameters.get_dict()
+    pw_parameters = qeapp_wc.inputs.relax.base.pw.parameters.get_dict()
+    if scf_kpoints_distance is None:
+        scf_kpoints_distance = qeapp_wc.inputs.relax.base.kpoints_distance.value
+
+    if run_bands:
+        pw_parameters = qeapp_wc.inputs.bands.scf.pw.parameters.get_dict()
         if scf_kpoints_distance is None:
-            scf_kpoints_distance = qeapp_wc.inputs.relax.base.kpoints_distance.value
-    except NotExistentAttributeError:
-        if run_bands:
-            pw_parameters = qeapp_wc.inputs.bands.scf.pw.parameters.get_dict()
-            if scf_kpoints_distance is None:
-                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
+            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
 
     energy_cutoff_wfc = round(pw_parameters["SYSTEM"]["ecutwfc"])
     energy_cutoff_rho = round(pw_parameters["SYSTEM"]["ecutrho"])

diff --git a/aiidalab_qe/steps.py b/aiidalab_qe/steps.py
@@ -865,7 +865,7 @@ def update_builder(buildy, resources, npools):
         if "smearing_override" in parameters:
             builder.smearing_override = Str(parameters["smearing_override"])
 
-        # skip relax sub-worflow only when RelaxType is NONE and has property calculated.
+        # skip relax sub-workflow only when RelaxType is NONE and has property calculated.
         if RelaxType(parameters["relax_type"]) is RelaxType.NONE and (
             parameters["run_bands"] or parameters["run_pdos"]
         ):