fomat isort, ruff

app.py

@@ -1,13 +1,13 @@
-import gradio as gr
-from pymatgen.ext.matproj import MPRester
-from pymatgen.analysis.phase_diagram import PhaseDiagram, PDPlotter
-from pymatgen.core.composition import Composition
-import plotly.graph_objs as go
 import os
-from pymatgen.entries.computed_entries import ComputedEntry
-from pymatgen.core import Composition
 
+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.composition import Composition
+from pymatgen.entries.computed_entries import ComputedEntry
+from pymatgen.ext.matproj import MPRester
 
 # Load only the train split of the dataset
 dataset = load_dataset("LeMaterial/leDataset", split="train")
@@ -16,26 +16,38 @@ dataset = load_dataset("LeMaterial/leDataset", split="train")
 train_df = dataset.to_pandas()
 
 
-def create_phase_diagram(elements, max_e_above_hull, color_scheme, plot_style, functional, finite_temp):
+def create_phase_diagram(
+    elements, max_e_above_hull, color_scheme, plot_style, functional, finite_temp
+):
     # Split elements and remove any whitespace
-    element_list = [el.strip() for el in elements.split('-')]
+    element_list = [el.strip() for el in elements.split("-")]
 
     # Fetch all entries from the Materials Project database
-    entries = [ComputedEntry( 
-        Composition(row["chemical_formula_descriptive"]), 
-        energy = row['energy'], 
-        correction = row['energy_corrected']-row['energy'], 
-        entry_id = row['immutable_id']) for n,row in train_df.iterrows() if len(
-        set(row['elements']).intersection(element_list))>0 and set(
-        row['elements']).issubset(element_list)]
+    entries = [
+        ComputedEntry(
+            Composition(row["chemical_formula_descriptive"]),
+            energy=row["energy"],
+            correction=row["energy_corrected"] - row["energy"],
+            entry_id=row["immutable_id"],
+        )
+        for n, row in train_df.iterrows()
+        if len(set(row["elements"]).intersection(element_list)) > 0
+        and set(row["elements"]).issubset(element_list)
+    ]
     # Fetch elemental entries (they are usually GGA calculations)
     elemental_entries = [e for e in entries if e.composition.is_element]
 
     # Filter entries based on functional
     if functional == "GGA":
-        entries = [e for e in entries if not e.parameters.get("run_type", "").startswith("GGA+U")]
+        entries = [
+            e
+            for e in entries
+            if not e.parameters.get("run_type", "").startswith("GGA+U")
+        ]
     elif functional == "GGA+U":
-        entries = [e for e in entries if e.parameters.get("run_type", "").startswith("GGA+U")]
+        entries = [
+            e for e in entries if e.parameters.get("run_type", "").startswith("GGA+U")
+        ]
         # Add elemental entries to ensure they are included
         entries.extend([e for e in elemental_entries if e not in entries])
 
@@ -52,10 +64,14 @@ def create_phase_diagram(elements, max_e_above_hull, color_scheme, plot_style, f
     else:
         # For 3D plots, limit to ternary systems
         if len(element_list) == 3:
-            plotter = PDPlotter(phase_diagram, show_unstable=True, backend="plotly", ternary_style='3d')
+            plotter = PDPlotter(
+                phase_diagram, show_unstable=True, backend="plotly", ternary_style="3d"
+            )
             fig = plotter.get_plot()
         else:
-            return go.Figure().add_annotation(text="3D plots are only available for ternary systems.")
+            return go.Figure().add_annotation(
+                text="3D plots are only available for ternary systems."
+            )
 
     # Adjust the maximum energy above hull
     # (This is a placeholder as PDPlotter does not support direct filtering)
@@ -65,10 +81,17 @@ def create_phase_diagram(elements, max_e_above_hull, color_scheme, plot_style, f
 
 
 # Define Gradio interface components
-elements_input = gr.Textbox(label="Elements (e.g., 'Li-Fe-O')", placeholder="Enter elements separated by '-'",
-                            value="Li-Fe-O")
-max_e_above_hull_slider = gr.Slider(minimum=0, maximum=1, value=0.1, label="Maximum Energy Above Hull (eV)")
-color_scheme_dropdown = gr.Dropdown(choices=["Energy Above Hull", "Formation Energy"], label="Color Scheme")
+elements_input = gr.Textbox(
+    label="Elements (e.g., 'Li-Fe-O')",
+    placeholder="Enter elements separated by '-'",
+    value="Li-Fe-O",
+)
+max_e_above_hull_slider = gr.Slider(
+    minimum=0, maximum=1, value=0.1, label="Maximum Energy Above Hull (eV)"
+)
+color_scheme_dropdown = gr.Dropdown(
+    choices=["Energy Above Hull", "Formation Energy"], label="Color Scheme"
+)
 plot_style_dropdown = gr.Dropdown(choices=["2D", "3D"], label="Plot Style")
 functional_dropdown = gr.Dropdown(choices=["GGA", "GGA+U", "Both"], label="Functional")
 finite_temp_toggle = gr.Checkbox(label="Enable Finite Temperature Estimation")
@@ -82,11 +105,11 @@ iface = gr.Interface(
         color_scheme_dropdown,
         plot_style_dropdown,
         functional_dropdown,
-        finite_temp_toggle
+        finite_temp_toggle,
     ],
     outputs=gr.Plot(label="Phase Diagram"),
     title="Materials Project Phase Diagram",
-    description="Generate a phase diagram for a set of elements using Materials Project data."
+    description="Generate a phase diagram for a set of elements using Materials Project data.",
 )
 
 # Launch the app