add finite temp

app.py

@@ -4,10 +4,12 @@ import gradio as gr
 import plotly.graph_objs as go
 from datasets import load_dataset
 from pymatgen.analysis.phase_diagram import PDPlotter, PhaseDiagram
-from pymatgen.core import Composition
+from pymatgen.core import Composition, Structure
 from pymatgen.core.composition import Composition
-from pymatgen.entries.computed_entries import ComputedEntry
-from pymatgen.ext.matproj import MPRester
+from pymatgen.entries.computed_entries import (
+    ComputedStructureEntry,
+    GibbsComputedStructureEntry,
+)
 
 # Load only the train split of the dataset
 dataset = load_dataset("LeMaterial/leDataset", split="train")
@@ -24,8 +26,13 @@ def create_phase_diagram(
 
     # Fetch all entries from the Materials Project database
     entries = [
-        ComputedEntry(
-            Composition(row["chemical_formula_descriptive"]),
+        ComputedStructureEntry(
+            Structure(
+                [x.tolist() for x in df.iloc[0]["lattice_vectors"].tolist()],
+                row["species_at_sites"],
+                row["cartesian_site_positions"],
+                coords_are_cartesian=True,
+            ),
             energy=row["energy"],
             correction=row["energy_corrected"] - row["energy"],
             entry_id=row["immutable_id"],
@@ -51,6 +58,9 @@ def create_phase_diagram(
         # Add elemental entries to ensure they are included
         entries.extend([e for e in elemental_entries if e not in entries])
 
+    if finite_temp:
+        entries = GibbsComputedStructureEntry.from_entries(entries)
+
     # Build the phase diagram
     try:
         phase_diagram = PhaseDiagram(entries)