acwf k distance 0.1 -> 0.06 and remove GS from precision verification

aiidateam · Oct 9, 2023 · f6d82b9 · f6d82b9
1 parent 4ce2cdf
commit f6d82b9
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Showing 3 changed files with 15 additions and 5 deletions.
diff --git a/aiida_sssp_workflow/cli/inspect.py b/aiida_sssp_workflow/cli/inspect.py
@@ -91,9 +91,12 @@ def inspect(node, output):
             precision = wf_node.outputs.measure.precision
 
             # print summary of the precision to a json file
-            d_str = json.dumps(precision.output_parameters.get_dict(), indent=4)
-            with open(f"{output}_precision_summary.json", "w") as f:
-                f.write(d_str)
+            try:
+                d_str = json.dumps(precision.output_parameters.get_dict(), indent=4)
+                with open(f"{output}_precision_summary.json", "w") as f:
+                    f.write(d_str)
+            except:
+                pass
 
             # if there are 5 plots, need 3 rows, since the output_parametres is in the dict len(precision) / 2 is the number of rows
             rows = len(precision) // 2
@@ -107,6 +110,9 @@ def inspect(node, output):
                 if conf == "output_parameters":
                     continue
 
+                if res.output_parameters.get_dict() == {}:
+                    continue
+
                 # Plot EOS curve
                 try:
                     ref_data = res.output_parameters.get_dict()["reference_ae_V0_B0_B1"]

diff --git a/aiida_sssp_workflow/protocol/precision.yml b/aiida_sssp_workflow/protocol/precision.yml
@@ -7,7 +7,7 @@ acwf:
     degauss: 0.0045
     smearing: fd
     conv_thr_per_atom: 1.0e-10
-    kpoints_distance: 0.10
+    kpoints_distance: 0.06
     mixing_beta: 0.4
     scale_count: 7
     scale_increment: 0.02

diff --git a/aiida_sssp_workflow/workflows/measure/precision.py b/aiida_sssp_workflow/workflows/measure/precision.py
@@ -38,7 +38,11 @@ class PrecisionMeasureWorkChain(_BaseMeasureWorkChain):
     # pylint: disable=too-many-instance-attributes
 
     _OXIDE_CONFIGURATIONS = OXIDE_CONFIGURATIONS
-    _UNARIE_GS_CONFIGURATIONS = UNARIE_CONFIGURATIONS + ["GS"]
+
+    #_UNARIE_GS_CONFIGURATIONS = UNARIE_CONFIGURATIONS + ["GS"]
+    # For now, we decide not include the GS configuration since the reference data from sci 2016 paper use
+    # the different parameters compared with the aiida common workflow. So the result will be different.
+    _UNARIE_GS_CONFIGURATIONS = UNARIE_CONFIGURATIONS
 
     _NBANDS_FACTOR_FOR_LAN = 1.5