Update app for model changes

Author: ElliottKasoar

ml_peg/app/nebs/li_diffusion/app_li_diffusion.py

@@ -12,8 +12,10 @@
     struct_from_scatter,
 )
 from ml_peg.app.utils.load import read_plot
-from ml_peg.calcs.models.models import MODELS
+from ml_peg.models.get_models import get_model_names
+from ml_peg.models.models import current_models
 
+MODELS = get_model_names(current_models)
 BENCHMARK_NAME = "Li diffusion"
 DOCS_URL = "https://ddmms.github.io/ml-peg/user_guide/benchmarks/nebs.html#li-diffusion"
 DATA_PATH = APP_ROOT / "data" / "nebs" / "li_diffusion"

ml_peg/app/run_app.py

@@ -12,19 +12,31 @@
 DATA_PATH = Path(__file__).parent / "data"
 
 
-def run_app(category: str = "*", port: int = 8050, debug: bool = False) -> None:
+def run_app(
+    models: None | str | list = None,
+    category: str = "*",
+    port: int = 8050,
+    debug: bool = False,
+) -> None:
     """
     Set port and run Dash application.
 
     Parameters
     ----------
+    models
+        Models to build interactive features for. Default is None, corresponding to all
+        current models.
     category
         Category to build app for. Default is `*`, corresponding to all categories.
     port
         Port to run application on. Default is 8050.
     debug
         Whether to run with Dash debugging. Default is `True`.
     """
+    from ml_peg.models import models as ml_peg_models
+
+    ml_peg_models.current_models = models
+
     full_app = Dash(__name__, assets_folder=DATA_PATH)
     build_full_app(full_app, category=category)
 

ml_peg/app/surfaces/OC157/app_OC157.py

@@ -13,8 +13,10 @@
     struct_from_scatter,
 )
 from ml_peg.app.utils.load import read_plot
-from ml_peg.calcs.models.models import MODELS
+from ml_peg.models.get_models import get_model_names
+from ml_peg.models.models import current_models
 
+MODELS = get_model_names(current_models)
 BENCHMARK_NAME = "OC157"
 DOCS_URL = "https://ddmms.github.io/ml-peg/user_guide/benchmarks/surfaces.html#oc157"
 DATA_PATH = APP_ROOT / "data" / "surfaces" / "OC157"
@@ -29,13 +31,13 @@ def register_callbacks(self) -> None:
             DATA_PATH / "figure_rel_energies.json", id=f"{BENCHMARK_NAME}-figure"
         )
 
-        structs_dir = DATA_PATH / list(MODELS.keys())[0]
+        structs_dir = DATA_PATH / MODELS[0]
 
         # Assets dir will be parent directory
         structs = list(
             np.repeat(
                 [
-                    f"assets/surfaces/OC157/{list(MODELS.keys())[0]}/{i}.xyz"
+                    f"assets/surfaces/OC157/{MODELS[0]}/{i}.xyz"
                     for i in range(len(list(structs_dir.glob("*.xyz"))))
                 ],
                 3,

ml_peg/app/surfaces/S24/app_S24.py

@@ -12,8 +12,10 @@
     struct_from_scatter,
 )
 from ml_peg.app.utils.load import read_plot
-from ml_peg.calcs.models.models import MODELS
+from ml_peg.models.get_models import get_model_names
+from ml_peg.models.models import current_models
 
+MODELS = get_model_names(current_models)
 BENCHMARK_NAME = "S24"
 DOCS_URL = "https://ddmms.github.io/ml-peg/user_guide/benchmarks/surfaces.html#s24"
 DATA_PATH = APP_ROOT / "data" / "surfaces" / "S24"
@@ -29,11 +31,11 @@ def register_callbacks(self) -> None:
             id=f"{BENCHMARK_NAME}-figure",
         )
 
-        structs_dir = DATA_PATH / list(MODELS.keys())[0]
+        structs_dir = DATA_PATH / MODELS[0]
 
         # Assets dir will be parent directory
         structs = [
-            f"assets/surfaces/S24/{list(MODELS.keys())[0]}/{struct_file.stem}.xyz"
+            f"assets/surfaces/S24/{MODELS[0]}/{struct_file.stem}.xyz"
             for struct_file in sorted(structs_dir.glob("*.xyz"))
         ]
 

ml_peg/app/surfaces/elemental_slab_oxygen_adsorption/app_elemental_slab_oxygen_adsorption.py

@@ -12,8 +12,10 @@
     struct_from_scatter,
 )
 from ml_peg.app.utils.load import read_plot
-from ml_peg.calcs.models.models import MODELS
+from ml_peg.models.get_models import get_model_names
+from ml_peg.models.models import current_models
 
+MODELS = get_model_names(current_models)
 BENCHMARK_NAME = "Elemental Slab Oxygen Adsorption"
 DOCS_URL = "https://ddmms.github.io/ml-peg/user_guide/benchmarks/surfaces.html#elemental-slab-oxygen-adsorption"
 DATA_PATH = APP_ROOT / "data" / "surfaces" / "elemental_slab_oxygen_adsorption"
@@ -29,11 +31,11 @@ def register_callbacks(self) -> None:
             id=f"{BENCHMARK_NAME}-figure",
         )
 
-        structs_dir = DATA_PATH / list(MODELS.keys())[0]
+        structs_dir = DATA_PATH / MODELS[0]
 
         # Assets dir will be parent directory
         structs = [
-            f"assets/surfaces/elemental_slab_oxygen_adsorption/{list(MODELS.keys())[0]}/{struct_file.stem}.xyz"
+            f"assets/surfaces/elemental_slab_oxygen_adsorption/{MODELS[0]}/{struct_file.stem}.xyz"
             for struct_file in sorted(structs_dir.glob("*.xyz"))
         ]