model_figs/__init__.py use init_globals to run several scripts with d…

…ifferent parameter values

scripts/model_figs/__init__.py

@@ -11,23 +11,34 @@
 
 import plotly.graph_objects as go
 from dash import Dash
+from tqdm import tqdm
 
 __author__ = "Janosh Riebesell"
 __date__ = "2023-07-14"
 
 module_dir = os.path.dirname(__file__)
 
-# monkey patch go.Figure.show() and Dash.run() to prevent them opening a browser
+# monkey patch go.Figure.show() and Dash.run() to prevent them from opening browser
 go.Figure.show = lambda self, *args, **kwargs: None
 Dash.run = lambda self, *args, **kwargs: None
 
+# subtract __file__ to avoid this file calling itself
+scripts = set(glob(f"{module_dir}/*.py")) - {__file__}
+
 
 # %%
-for file in glob(f"{module_dir}/*.py"):
-    if file == __file__:  # skip this file
-        continue
-    print(f"Running {file.split(os.path.sep)[-1]}...")
+for file in (pbar := tqdm(scripts)):
+    pbar.set_description(file)
     try:
-        runpy.run_path(file)
+        if file.endswith("parity_energy_models.py"):
+            for which_energy in ("each", "e-form"):
+                runpy.run_path(file, init_globals={"which_energy": which_energy})
+        elif file.endswith("cumulative_metrics.py"):
+            for metrics in (("MAE",), ("Precision", "Recall")):
+                runpy.run_path(file, init_globals={"metrics": metrics})
+        elif file.endswith("rolling_mae_vs_hull_dist_wbm_batches.py"):
+            runpy.run_path(file, init_globals={"models": ("CHGNet", "MACE")})
+        else:
+            runpy.run_path(file)
     except Exception as exc:
         print(f"{file!r} failed: {exc}")

scripts/model_figs/cumulative_metrics.py

@@ -27,8 +27,8 @@
 
 
 # %%
-# metrics = ("Precision", "Recall")
-metrics = ("MAE",)
+metrics: tuple[str, ...] = globals().get("metrics", ("Precision", "Recall"))
+# metrics = ("MAE",)
 range_y = {
     ("MAE",): (0, 0.7),
     ("Precision", "Recall"): (0, 1),

scripts/model_figs/parity_energy_models.py

@@ -30,7 +30,7 @@
 legend = dict(x=1, y=0, xanchor="right", yanchor="bottom", title=None)
 
 # toggle between formation energy and energy above convex hull
-which_energy: Literal["e-form", "each"] = "each"
+which_energy: Literal["e-form", "each"] = globals().get("which_energy", "each")
 if which_energy == "each":
     e_pred_col = each_pred_col
     e_true_col = each_true_col