tidy app and analysis

Author: joehart2001

ml_peg/analysis/molecular/Diatomics/analyse_Diatomics.py

@@ -23,7 +23,6 @@
 CALC_PATH = CALCS_ROOT / "molecular" / "Diatomics" / "outputs"
 OUT_PATH = APP_ROOT / "data" / "molecular" / "Diatomics"
 CURVE_PATH = OUT_PATH / "curves"
-PERIODIC_TABLE_PATH = OUT_PATH / "periodic_tables"
 
 
 METRICS_CONFIG_PATH = Path(__file__).with_name("metrics.yml")
@@ -241,11 +240,11 @@ def _load_pair_data() -> dict[str, pd.DataFrame]:
 
 persist_diatomics_pair_data = periodic_curve_gallery(
     curve_dir=CURVE_PATH,
-    periodic_dir=PERIODIC_TABLE_PATH,
-    overview_title="Homonuclear diatomic curves: {model}",
-    overview_formats=("svg",),
-    focus_title_template="Diatomics involving {element}",
-    focus_formats=("png",),
+    periodic_dir=None,
+    overview_title=None,
+    overview_formats=(),
+    focus_title_template=None,
+    focus_formats=(),
     series_columns={"force_parallel": "force_parallel"},
     x_ticks=(0.0, 2.0, 4.0, 6.0),
     y_ticks=(-20.0, -10.0, 0.0, 10.0, 20.0),
@@ -293,18 +292,13 @@ def collect_metrics(
 
     for model_name, df in data.items():
         metrics, well_depths = aggregate_model_metrics(df)
-        if not metrics:
-            continue
 
         row = {"Model": model_name} | metrics
         rows.append(row)
 
         model_well_depths[model_name] = well_depths
 
     columns = ["Model"] + list(DEFAULT_THRESHOLDS.keys())
-    if not rows:
-        metrics_df = pd.DataFrame(columns=columns)
-        return metrics_df, model_well_depths
 
     metrics_df = pd.DataFrame(rows).reindex(columns=columns)
     return metrics_df, model_well_depths

ml_peg/analysis/utils/decorators.py

@@ -604,13 +604,13 @@ def render_periodic_table_grid(
 def periodic_curve_gallery(
     *,
     curve_dir: Path,
-    periodic_dir: Path,
-    overview_title: str,
-    overview_formats: tuple[str, ...] = ("svg",),
+    periodic_dir: Path | None = None,
+    overview_title: str | None = None,
+    overview_formats: tuple[str, ...] = (),
     overview_figsize: tuple[float, float] | None = (36, 20),
     overview_suptitle: dict[str, Any] | None = None,
-    focus_title_template: str | None = "Diatomics involving {element}",
-    focus_formats: tuple[str, ...] = ("png",),
+    focus_title_template: str | None = None,
+    focus_formats: tuple[str, ...] = (),
     focus_figsize: tuple[float, float] = (30, 15),
     focus_dpi: int = 200,
     pair_column: str = "pair",
@@ -634,11 +634,13 @@ def periodic_curve_gallery(
     curve_dir
         Directory where per-pair JSON payloads will be written per model.
     periodic_dir
-        Directory where periodic-table overviews and per-element figures are stored.
+        Optional directory for periodic-table overviews and per-element figures. When
+        omitted, only the curve payloads are written.
     overview_title
-        Format string used for the overview title (receives ``model`` keyword).
+        Format string used for the overview title (receives ``model`` keyword). Ignored
+        if ``overview_formats`` is empty.
     overview_formats
-        File formats to emit for overview figure.
+        File formats to emit for overview figure. Empty tuple disables overview output.
     overview_figsize
         Matplotlib figsize for the overview grid.
     overview_suptitle
@@ -647,7 +649,7 @@ def periodic_curve_gallery(
         Format string for per-element focus plots (receives ``element`` and ``model``).
         Set to ``None`` to disable focus figures.
     focus_formats
-        File formats for per-element focus plots.
+        File formats for per-element focus plots. Empty tuple disables focus output.
     focus_figsize
         Matplotlib figsize for focus plots.
     focus_dpi
@@ -673,7 +675,7 @@ def periodic_curve_gallery(
         emits the associated gallery assets.
     """
     curve_dir = Path(curve_dir)
-    periodic_dir = Path(periodic_dir)
+    periodic_dir = Path(periodic_dir) if periodic_dir else None
 
     default_series = {"distance": distance_column, "energy": energy_column}
     if series_columns:
@@ -956,22 +958,32 @@ def wrapper(*args, **kwargs):
                 )
 
             curve_dir.mkdir(parents=True, exist_ok=True)
-            periodic_dir.mkdir(parents=True, exist_ok=True)
+            if periodic_dir:
+                periodic_dir.mkdir(parents=True, exist_ok=True)
 
             for model_name, frame in model_frames.items():
                 if frame is None or frame.empty:
                     continue
                 _write_curve_payloads(model_name, frame)
 
+                # Skip image/manifest generation when no formats are requested or
+                # when no periodic_dir is supplied.
+                if not periodic_dir or (
+                    not overview_formats
+                    and not (focus_title_template and focus_formats)
+                ):
+                    continue
+
                 model_periodic_dir = periodic_dir / model_name
                 model_periodic_dir.mkdir(parents=True, exist_ok=True)
                 elements_dir = model_periodic_dir / "elements"
                 elements_dir.mkdir(parents=True, exist_ok=True)
 
-                overview_rendered = _render_overview(model_name, frame)
                 manifest: dict[str, Any] = {"elements": {}}
-                if overview_rendered and overview_formats:
-                    manifest["overview"] = f"overview.{overview_formats[0]}"
+                if overview_formats:
+                    overview_rendered = _render_overview(model_name, frame)
+                    if overview_rendered:
+                        manifest["overview"] = f"overview.{overview_formats[0]}"
 
                 if focus_title_template and focus_formats:
                     available_elements: set[str] = set()

ml_peg/app/molecular/Diatomics/app_Diatomics.py

@@ -3,6 +3,7 @@
 from __future__ import annotations
 
 from dash import Dash, dcc
+from dash.dcc import Loading
 from dash.html import Div, Label
 
 from ml_peg.app import APP_ROOT
@@ -15,6 +16,7 @@
 BENCHMARK_NAME = "Diatomics"
 DATA_PATH = APP_ROOT / "data" / "molecular" / "Diatomics"
 PERIODIC_TABLE_PATH = DATA_PATH / "periodic_tables"
+CURVE_PATH = DATA_PATH / "curves"
 
 
 class DiatomicsApp(BaseApp):
@@ -26,7 +28,9 @@ def register_callbacks(self) -> None:
             model_dropdown_id=f"{BENCHMARK_NAME}-model-dropdown",
             element_dropdown_id=f"{BENCHMARK_NAME}-element-dropdown",
             figure_id=f"{BENCHMARK_NAME}-figure",
-            manifest_dir=PERIODIC_TABLE_PATH,
+            manifest_dir=CURVE_PATH,
+            overview_label="Homonuclear diatomics",
+            curve_dir=CURVE_PATH,
         )
 
 
@@ -40,33 +44,37 @@ def get_app() -> DiatomicsApp:
         Benchmark layout and callback registration.
     """
     model_options = [{"label": model, "value": model} for model in MODELS]
-    default_model = model_options[0]["value"] if model_options else None
+    default_model = model_options[0]["value"]
+    overview_label = "Homonuclear diatomics"
 
     extra_components = [
         Div(
             [
-                Label("Select Model:"),
+                Label("Select model:"),
                 dcc.Dropdown(
                     id=f"{BENCHMARK_NAME}-model-dropdown",
                     options=model_options,
                     value=default_model,
                     clearable=False,
                     style={"width": "300px", "marginBottom": "20px"},
                 ),
-                Label("Select Element:"),
+                Label("Select heteronuclear element:"),
                 dcc.Dropdown(
                     id=f"{BENCHMARK_NAME}-element-dropdown",
-                    options=[{"label": "All", "value": "All"}],
-                    value="All",
+                    options=[{"label": overview_label, "value": overview_label}],
+                    value=overview_label,
                     clearable=False,
                     style={"width": "300px"},
                 ),
             ],
             style={"marginBottom": "20px"},
         ),
-        dcc.Graph(
-            id=f"{BENCHMARK_NAME}-figure",
-            style={"height": "700px", "width": "100%", "marginTop": "20px"},
+        Loading(
+            dcc.Graph(
+                id=f"{BENCHMARK_NAME}-figure",
+                style={"height": "700px", "width": "100%", "marginTop": "20px"},
+            ),
+            type="circle",
         ),
     ]