Add category name and simplify test names (#57)

Author: ElliottKasoar

ml_peg/app/base_app.py

@@ -19,9 +19,7 @@ class BaseApp(ABC):
     Parameters
     ----------
     name
-        Name for application tab.
-    title
-        Title for application.
+        Name of application test.
     description
         Description of benchmark.
     table_path
@@ -33,7 +31,6 @@ class BaseApp(ABC):
     def __init__(
         self,
         name: str,
-        title: str,
         description: str,
         table_path: Path,
         extra_components: list[Component],
@@ -44,9 +41,7 @@ def __init__(
         Parameters
         ----------
         name
-            Name for application test.
-        title
-            Title for benchmark.
+            Name of application test.
         description
             Description of benchmark.
         table_path
@@ -55,7 +50,6 @@ def __init__(
             List of other Dash components to add to app.
         """
         self.name = name
-        self.title = title
         self.description = description
         self.table_path = table_path
         self.extra_components = extra_components
@@ -75,7 +69,7 @@ def build_layout(self) -> Div:
         """
         # Define all components/placeholders
         return build_test_layout(
-            title=self.title,
+            name=self.name,
             description=self.description,
             table=self.table,
             extra_components=self.extra_components,

ml_peg/app/build_app.py

@@ -3,16 +3,16 @@
 from __future__ import annotations
 
 from importlib import import_module
-from pathlib import Path
 import warnings
 
 from dash import Dash, Input, Output, callback
 from dash.dash_table import DataTable
 from dash.dcc import Store, Tab, Tabs
-from dash.html import H1, Div
+from dash.html import H1, H3, Div
+from yaml import safe_load
 
-from ml_peg import app
 from ml_peg.analysis.utils.utils import calc_ranks, calc_scores, get_table_style
+from ml_peg.app import APP_ROOT
 from ml_peg.app.utils.build_components import build_weight_components
 
 
@@ -35,14 +35,14 @@ def get_all_tests(
     # Find Python files e.g. app_OC157.py in mlip_tesing.app module.
     # We will get the category from the parent's parent directory
     # E.g. ml_peg/app/surfaces/OC157/app_OC157.py -> surfaces
-    tests = Path(app.__file__).parent.glob(f"{category}/*/app*.py")
+    tests = APP_ROOT.glob(f"{category}/*/app*.py")
     layouts = {}
     tables = {}
 
     # Build all layouts, and register all callbacks to main app.
     for test in tests:
         try:
-            # Import tab application layout/callbacks
+            # Import test layout/callbacks
             test_name = test.parent.name
             category_name = test.parent.parent.name
             test_module = import_module(
@@ -64,7 +64,7 @@ def get_all_tests(
             )
             continue
 
-        # Register tab callbacks
+        # Register test callbacks
         try:
             test_app.register_callbacks()
         except FileNotFoundError as err:
@@ -94,19 +94,29 @@ def build_category(
 
     Returns
     -------
-    ...
-        ...
+    tuple[dict[str, list[Div]], dict[str, DataTable]]
+        Dictionary of category layouts, and dictionary of category summary tables.
     """
     # Take all tables in category, build new table, and set layout
     category_layouts = {}
     category_tables = {}
 
     for category in all_layouts:
+        # Get category name and description
+        try:
+            with open(APP_ROOT / category / f"{category}.yml") as file:
+                category_info = safe_load(file)
+                category_title = category_info.get("title", category)
+                category_descrip = category_info.get("description", "")
+        except FileNotFoundError:
+            category_title = category
+            category_descrip = ""
+
         # Build summary table
         summary_table = build_summary_table(
             all_tables[category], table_id=f"{category}-summary-table"
         )
-        category_tables[category] = summary_table
+        category_tables[category_title] = summary_table
 
         # Build weight components for summary table
         weight_components = build_weight_components(
@@ -117,9 +127,10 @@ def build_category(
         )
 
         # Build full layout with summary table, weight controls, and test layouts
-        category_layouts[category] = Div(
+        category_layouts[category_title] = Div(
             [
-                H1(category),
+                H1(category_title),
+                H3(category_descrip),
                 summary_table,
                 weight_components,
                 Div([all_layouts[category][test] for test in all_layouts[category]]),

ml_peg/app/nebs/li_diffusion/app_li_diffusion.py

@@ -2,8 +2,6 @@
 
 from __future__ import annotations
 
-from pathlib import Path
-
 from dash import Dash
 from dash.html import Div
 
@@ -16,7 +14,7 @@
 from ml_peg.app.utils.load import read_plot
 from ml_peg.calcs.models.models import MODELS
 
-BENCHMARK_NAME = Path(__file__).name.removeprefix("app_").removesuffix(".py")
+BENCHMARK_NAME = "Li diffusion"
 DATA_PATH = APP_ROOT / "data" / "nebs" / "li_diffusion"
 
 
@@ -75,8 +73,7 @@ def get_app() -> LiDiffusionApp:
         Benchmark layout and callback registration.
     """
     return LiDiffusionApp(
-        name="NEBs",
-        title="NEBs",
+        name=BENCHMARK_NAME,
         description=("Performance in predicting energy barriers for Li diffision."),
         table_path=DATA_PATH / "li_diffusion_metrics_table.json",
         extra_components=[

ml_peg/app/nebs/nebs.yml

@@ -0,0 +1,2 @@
+title: NEBs
+description: Nudged Elastic Band comparisons

ml_peg/app/surfaces/OC157/app_OC157.py

@@ -2,8 +2,6 @@
 
 from __future__ import annotations
 
-from pathlib import Path
-
 from dash import Dash
 from dash.html import Div
 import numpy as np
@@ -17,7 +15,7 @@
 from ml_peg.app.utils.load import read_plot
 from ml_peg.calcs.models.models import MODELS
 
-BENCHMARK_NAME = Path(__file__).name.removeprefix("app_").removesuffix(".py")
+BENCHMARK_NAME = "OC157"
 DATA_PATH = APP_ROOT / "data" / "surfaces" / "OC157"
 
 
@@ -68,7 +66,6 @@ def get_app() -> OC157App:
     """
     return OC157App(
         name=BENCHMARK_NAME,
-        title="OC157",
         description=(
             "Performance in predicting relative energies between 3 structures for 157 "
             "molecule-surface combinations."

ml_peg/app/surfaces/S24/app_S24.py

@@ -2,8 +2,6 @@
 
 from __future__ import annotations
 
-from pathlib import Path
-
 from dash import Dash
 from dash.html import Div
 
@@ -16,7 +14,7 @@
 from ml_peg.app.utils.load import read_plot
 from ml_peg.calcs.models.models import MODELS
 
-BENCHMARK_NAME = Path(__file__).name.removeprefix("app_").removesuffix(".py")
+BENCHMARK_NAME = "S24"
 DATA_PATH = APP_ROOT / "data" / "surfaces" / "S24"
 
 
@@ -63,7 +61,6 @@ def get_app() -> S24App:
     """
     return S24App(
         name=BENCHMARK_NAME,
-        title="S24",
         description=(
             "Performance in predicting adsorption energies for 24 "
             "molecule-surface combinations."

ml_peg/app/surfaces/surfaces.yml

@@ -0,0 +1,2 @@
+title: Surfaces
+description: Energy interactions at surfaces

ml_peg/app/utils/build_components.py

@@ -135,7 +135,7 @@ def build_weight_components(
 
 
 def build_test_layout(
-    title: str,
+    name: str,
     description: str,
     table: DataTable,
     extra_components: list[Component] | None = None,
@@ -145,8 +145,8 @@ def build_test_layout(
 
     Parameters
     ----------
-    title
-        Title of test.
+    name
+        Name of test.
     description
         Description of test.
     table
@@ -160,7 +160,7 @@ def build_test_layout(
         Layout for test layout.
     """
     layout_contents = [
-        H2(title, style={"color": "black"}),
+        H2(name, style={"color": "black"}),
         H3(description),
         Div(table),
     ]