feat: skip property calc due to mismatch relaxed structure

ZLI-afk · Nov 20, 2024 · 893b7e2 · 893b7e2
1 parent 9f6a341
commit 893b7e2
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Showing 2 changed files with 8 additions and 2 deletions.
diff --git a/apex/core/common_prop.py b/apex/core/common_prop.py
@@ -55,7 +55,10 @@ def make_property(confs, inter_param, property_list):
     for ii in conf_dirs:
         sepline(ch=ii, screen=True)
         path_to_equi = os.path.join(ii, "relaxation", "relax_task")
-        structure_dict = loadfn(os.path.join(path_to_equi, "structure.json"))
+        try:
+            structure_dict = loadfn(os.path.join(path_to_equi, "structure.json"))
+        except FileNotFoundError:
+            structure_dict = {}
         mismatch = structure_dict.get("mismatch", False)
         for jj in property_list:
             do_refine, suffix = handle_prop_suffix(jj)

diff --git a/apex/op/property_ops.py b/apex/op/property_ops.py
@@ -69,7 +69,10 @@ def execute(
 
         # break subworkflow if mismatch stop is set
         path_to_equi = conf_path / "relaxation" / "relax_task"
-        structure_dict = loadfn(os.path.join(path_to_equi, "structure.json"))
+        try:
+            structure_dict = loadfn(os.path.join(path_to_equi, "structure.json"))
+        except FileNotFoundError:
+            structure_dict = {}
         mismatch = structure_dict.get("mismatch", False)
         skip_mismatch = prop_param.get("skip_mismatch", False)
         if mismatch and skip_mismatch: