Deal with failed MetricWorkChain for EOS analysis (#226)

aiida_sssp_workflow/statics/generatemapping.ipynb

@@ -176,7 +176,7 @@
     "import os\n",
     "from aiida_sssp_workflow.utils import LANTHANIDE_ELEMENTS\n",
     "from aiida_sssp_workflow.utils import ACTINIDE_ELEMENTS\n",
-    "from aiida_sssp_workflow.utils import M\n",
+    "from aiida_sssp_workflow.utils import MAGNETIC_ELEMENTS\n",
     "\n",
     "# We use Diamond for the convergence test for all elements.\n",
     "# Because it usually give the lagrest cutoff energy, which is the most strict test.\n",

aiida_sssp_workflow/workflows/convergence/_base.py

@@ -621,6 +621,8 @@ def result_general_process(self, reference_node, sample_nodes, **kwargs) -> dict
             ecutwfc_list.append(child_node.outputs.ecutwfc.value)
             ecutrho_list.append(child_node.outputs.ecutrho.value)
 
+            # the helper_compare_result_extract_fun must be implemented in subclass and it can return empty dict, which will be ignored.
+            # The empty dict is used to skip the result of specific convergence test that give no result or irrational result.
             res = self.helper_compare_result_extract_fun(
                 child_node, reference_node, **kwargs
             )

aiida_sssp_workflow/workflows/convergence/delta.py

@@ -18,7 +18,10 @@ def helper_delta_difference(
     input_parameters: orm.Dict, ref_parameters: orm.Dict
 ) -> orm.Dict:
     """calculate the delta difference from parameters"""
-    res_delta = input_parameters["delta/natoms"]
+    res_delta = input_parameters.get_dict().get("delta/natoms", None)
+    # There is a change the delta cannot be calculated, e.g. the cutoff is too low.
+    if res_delta is None:
+        return orm.Dict(dict={})
     ref_delta = ref_parameters["delta/natoms"]
     absolute_diff = abs(res_delta - ref_delta)
     relative_diff = abs((res_delta - ref_delta) / ref_delta) * 100