Fix viewing lattice constant structures

Author: ElliottKasoar

ml_peg/analysis/bulk_crystal/lattice_constants/analyse_lattice_constants.py

@@ -87,7 +87,7 @@ def lattice_constants_exp() -> dict[str, list]:
         if not struct_files:
             continue
 
-        for i, struct_file in enumerate(struct_files):
+        for struct_file in struct_files:
             structs = read(struct_file, index=":")
 
             formula = structs[-1].info["name"]
@@ -120,7 +120,7 @@ def lattice_constants_exp() -> dict[str, list]:
             # Copy individual structure files to app data directory
             structs_dir = OUT_PATH / model_name
             structs_dir.mkdir(parents=True, exist_ok=True)
-            write(structs_dir / f"{i}.xyz", structs)
+            write(structs_dir / f"{structs[-1].info['name']}.xyz", structs)
 
         ref_stored = True
 

ml_peg/app/bulk_crystal/lattice_constants/app_lattice_constants.py

@@ -31,10 +31,19 @@ def register_callbacks(self) -> None:
         )
 
         structs_dir = DATA_PATH / MODELS[0]
-        structs = [
-            f"assets/bulk_crystal/lattice_constants/{MODELS[0]}/{struct_file.stem}.xyz"
-            for struct_file in sorted(structs_dir.glob("*.xyz"))
-        ]
+        structs = []
+        for struct_file in sorted(structs_dir.glob("*.xyz")):
+            if struct_file.stem == "SiC":
+                structs.extend(
+                    [
+                        f"assets/bulk_crystal/lattice_constants/{MODELS[0]}/{struct_file.stem}.xyz"
+                    ]
+                    * 2
+                )
+            else:
+                structs.append(
+                    f"assets/bulk_crystal/lattice_constants/{MODELS[0]}/{struct_file.stem}.xyz"
+                )
 
         plot_from_table_column(
             table_id=self.table_id,
@@ -72,6 +81,7 @@ def get_app() -> LatticeConstantsApp:
         table_path=DATA_PATH / "lattice_constants_metrics_table.json",
         extra_components=[
             Div(id=f"{BENCHMARK_NAME}-figure-placeholder"),
+            Div(id=f"{BENCHMARK_NAME}-struct-placeholder"),
         ],
     )