Update app.py

app.py

@@ -7,6 +7,23 @@ import numpy as np
 import matplotlib.pyplot as plt
 from periodictable import elements
 
+# -----------------------------
+# Helpers
+# -----------------------------
+def to_float(x):
+    """Coerce periodictable numeric (incl. uncertainties) to plain float, else NaN."""
+    if x is None:
+        return np.nan
+    try:
+        # uncertainties.UFloat has .nominal_value
+        v = getattr(x, "nominal_value", x)
+        return float(v)
+    except Exception:
+        try:
+            return float(x)
+        except Exception:
+            return np.nan
+
 # -----------------------------
 # Data
 # -----------------------------
@@ -65,23 +82,23 @@ def classify_category(el) -> str:
             return "alkali"
         if el.block == "s" and el.group == 2:
             return "alkaline-earth"
-        if el.block == "p" and el.group in (13, 14, 15, 16) and el.metallic:
-            return "post-transition"
-        if el.block == "d":
-            return "transition"
         if el.block == "p" and el.group == 17:
             return "halogen"
         if el.block == "p" and el.group == 18:
             return "noble-gas"
-        if el.block == "p" and not el.metallic:
-            return "nonmetal"
+        if el.block == "d":
+            return "transition"
         if el.block == "f" and 57 <= el.number <= 71:
             return "lanthanide"
         if el.block == "f" and 89 <= el.number <= 103:
             return "actinide"
+        if el.block == "p" and not el.metallic:
+            return "nonmetal"
+        if el.block == "p" and el.metallic:
+            return "post-transition"
     except Exception:
         pass
-    return "nonmetal" if not getattr(el, "metallic", False) else "post-transition"
+    return "post-transition" if getattr(el, "metallic", False) else "nonmetal"
 
 def build_elements_df() -> pd.DataFrame:
     rows = []
@@ -94,45 +111,64 @@ def build_elements_df() -> pd.DataFrame:
             "symbol": el.symbol,
             "name": el.name.title(),
             "period": getattr(el, "period", None),
-            "group": getattr(el, "group", None),
+            "group": getattr(el, "group", None),  # may be None for many
             "block": getattr(el, "block", None),
-            "mass": getattr(el, "mass", None),
-            "density": getattr(el, "density", None),
-            "electronegativity": getattr(el, "electronegativity", None),
-            "boiling_point": getattr(el, "boiling_point", None),
-            "melting_point": getattr(el, "melting_point", None),
-            "vdw_radius": getattr(el, "vdw_radius", None),
-            "covalent_radius": getattr(el, "covalent_radius", None),
+            "mass": to_float(getattr(el, "mass", None)),
+            "density": to_float(getattr(el, "density", None)),
+            "electronegativity": to_float(getattr(el, "electronegativity", None)),
+            "boiling_point": to_float(getattr(el, "boiling_point", None)),
+            "melting_point": to_float(getattr(el, "melting_point", None)),
+            "vdw_radius": to_float(getattr(el, "vdw_radius", None)),
+            "covalent_radius": to_float(getattr(el, "covalent_radius", None)),
             "category": classify_category(el),
             "is_radioactive": bool(getattr(el, "radioactive", False)),
         }
         rows.append(data)
-    df = pd.DataFrame(rows).sort_values("Z").reset_index(drop=True)
-    return df
+    return pd.DataFrame(rows).sort_values("Z").reset_index(drop=True)
 
 DF = build_elements_df()
 
 # -----------------------------
-# Safe grid mapping (skip None period/group)
+# Build a robust grid (no reliance on group from the lib)
+# Rules: s->groups 1-2, d->3..12, p->13..18; period 1 special (H at 1, He at 18)
+# f-block shown separately.
 # -----------------------------
 MAX_GROUP = 18
 MAX_PERIOD = 7
 GRID: List[List[Optional[int]]] = [[None for _ in range(MAX_GROUP)] for _ in range(MAX_PERIOD)]
 
-for _, row in DF.iterrows():
-    period = row["period"]
-    group = row["group"]
-    z = int(row["Z"])
-    if pd.isna(period) or group is None:
+for period in range(1, MAX_PERIOD + 1):
+    rows = DF[DF["period"] == period].sort_values("Z")
+    s = rows[rows["block"] == "s"]["Z"].tolist()
+    d = rows[rows["block"] == "d"]["Z"].tolist()
+    p = rows[rows["block"] == "p"]["Z"].tolist()
+    # Period 1 special case
+    if period == 1:
+        # Expect H then He
+        if len(s) >= 1:
+            GRID[0][0] = int(s[0])  # H -> group 1
+        if len(p) >= 1:
+            GRID[0][17] = int(p[-1])  # He -> group 18
         continue
-    period = int(period)
-    GRID[period - 1][group - 1] = z
+    # s-block (usually 2)
+    if len(s) >= 1:
+        GRID[period - 1][0] = int(s[0])     # group 1
+    if len(s) >= 2:
+        GRID[period - 1][1] = int(s[1])     # group 2
+    # d-block (10 wide), only in periods >= 4
+    for i, z in enumerate(d):
+        if i < 10:
+            GRID[period - 1][2 + i] = int(z)  # groups 3..12
+    # p-block (6 wide)
+    for i, z in enumerate(p[-6:]):  # last 6 p-block in order
+        GRID[period - 1][12 + i] = int(z)     # groups 13..18
 
+# f-block lists (lanthanides/actinides)
 LAN = [int(z) for z in DF["Z"] if 57 <= int(z) <= 71]
 ACT = [int(z) for z in DF["Z"] if 89 <= int(z) <= 103]
 
 # -----------------------------
-# Plotting helpers (Matplotlib -> gr.Plot)
+# Plotting (Matplotlib -> gr.Plot)
 # -----------------------------
 def plot_trend(trend_df: pd.DataFrame, prop_key: str, Z: int, symbol: str):
     fig, ax = plt.subplots()
@@ -198,13 +234,13 @@ def element_info(z_or_symbol: str):
         f"Period {int(row['period']) if not pd.isna(row['period']) else '—'}, "
         f"Group {row['group'] if row['group'] is not None else '—'}, "
         f"Block {row['block']} | Category: {row['category'].replace('-', ' ').title()}",
-        f"Atomic mass: {row['mass'] if row['mass'] else '—'} u",
-        f"Density: {row['density'] if row['density'] else '—'} g/cm³",
-        f"Electronegativity: {row['electronegativity'] if row['electronegativity'] else '—'} (Pauling)",
-        f"Melting point: {row['melting_point'] if row['melting_point'] else '—'} K | "
-        f"Boiling point: {row['boiling_point'] if row['boiling_point'] else '—'} K",
-        f"vdW radius: {row['vdw_radius'] if row['vdw_radius'] else '—'} pm | "
-        f"Covalent radius: {row['covalent_radius'] if row['covalent_radius'] else '—'} pm",
+        f"Atomic mass: {row['mass'] if not pd.isna(row['mass']) else '—'} u",
+        f"Density: {row['density'] if not pd.isna(row['density']) else '—'} g/cm³",
+        f"Electronegativity: {row['electronegativity'] if not pd.isna(row['electronegativity']) else '—'} (Pauling)",
+        f"Melting point: {row['melting_point'] if not pd.isna(row['melting_point']) else '—'} K | "
+        f"Boiling point: {row['boiling_point'] if not pd.isna(row['boiling_point']) else '—'} K",
+        f"vdW radius: {row['vdw_radius'] if not pd.isna(row['vdw_radius']) else '—'} pm | "
+        f"Covalent radius: {row['covalent_radius'] if not pd.isna(row['covalent_radius']) else '—'} pm",
         f"Radioactive: {'Yes' if row['is_radioactive'] else 'No'}",
     ]
     info_text = "\n".join(props_lines)
@@ -226,7 +262,7 @@ def search_element(query: str):
     return element_info(query)
 
 # -----------------------------
-# UI (compatible with Gradio 4.29.0)
+# UI (Gradio 4.29.0 compatible)
 # -----------------------------
 with gr.Blocks(title="Interactive Periodic Table") as demo:
     gr.Markdown("# 🧪 Interactive Periodic Table\nClick an element or search by symbol/name/atomic number.")
@@ -239,24 +275,21 @@ with gr.Blocks(title="Interactive Periodic Table") as demo:
             info = gr.Textbox(label="Properties", lines=10, interactive=False)
             facts = gr.Markdown("Select an element to see fun facts.")
             trend = gr.Plot()
-
             search.submit(search_element, inputs=[search], outputs=[info, facts, trend])
 
             gr.Markdown("### Trend heatmap")
             prop = gr.Dropdown(choices=[k for k, _ in NUMERIC_PROPS], value="electronegativity", label="Property")
             heat = gr.Plot()
             prop.change(lambda k: plot_heatmap(k), inputs=[prop], outputs=[heat])
-
-            # Initialize heatmap on load
             demo.load(lambda: plot_heatmap("electronegativity"), outputs=[heat])
 
-        # Grid of element buttons
         with gr.Column(scale=2):
             gr.Markdown("### Main Table")
+            # Group headers (1..18)
             with gr.Row():
                 for g in range(1, 19):
                     gr.Markdown(f"**{g}**")
-
+            # Grid of element buttons
             for r in range(MAX_PERIOD):
                 with gr.Row():
                     for c in range(MAX_GROUP):
@@ -285,3 +318,4 @@ with gr.Blocks(title="Interactive Periodic Table") as demo:
 
 if __name__ == "__main__":
     demo.launch()
+