Spaces:
Runtime error
Runtime error
add unused features
Browse files
app.py
CHANGED
@@ -76,8 +76,6 @@ for subset in subsets:
|
|
76 |
|
77 |
def create_phase_diagram(
|
78 |
elements,
|
79 |
-
max_e_above_hull,
|
80 |
-
color_scheme,
|
81 |
plot_style,
|
82 |
functional,
|
83 |
finite_temp,
|
@@ -137,6 +135,7 @@ def create_phase_diagram(
|
|
137 |
)
|
138 |
for n, row in entries_df.iterrows()
|
139 |
]
|
|
|
140 |
# TODO: Fetch elemental entries (they are usually GGA calculations)
|
141 |
# entries.extend([e for e in entries if e.composition.is_element])
|
142 |
|
@@ -178,12 +177,12 @@ elements_input = gr.Textbox(
|
|
178 |
placeholder="Enter elements separated by '-'",
|
179 |
value="Li-Fe-O",
|
180 |
)
|
181 |
-
max_e_above_hull_slider = gr.Slider(
|
182 |
-
|
183 |
-
)
|
184 |
-
color_scheme_dropdown = gr.Dropdown(
|
185 |
-
|
186 |
-
)
|
187 |
plot_style_dropdown = gr.Dropdown(choices=["2D", "3D"], label="Plot Style")
|
188 |
functional_dropdown = gr.Dropdown(choices=["PBE", "PBESol", "SCAN"], label="Functional")
|
189 |
finite_temp_toggle = gr.Checkbox(label="Enable Finite Temperature Estimation")
|
@@ -207,8 +206,8 @@ iface = gr.Interface(
|
|
207 |
fn=create_phase_diagram,
|
208 |
inputs=[
|
209 |
elements_input,
|
210 |
-
max_e_above_hull_slider,
|
211 |
-
color_scheme_dropdown,
|
212 |
plot_style_dropdown,
|
213 |
functional_dropdown,
|
214 |
finite_temp_toggle,
|
|
|
76 |
|
77 |
def create_phase_diagram(
|
78 |
elements,
|
|
|
|
|
79 |
plot_style,
|
80 |
functional,
|
81 |
finite_temp,
|
|
|
135 |
)
|
136 |
for n, row in entries_df.iterrows()
|
137 |
]
|
138 |
+
|
139 |
# TODO: Fetch elemental entries (they are usually GGA calculations)
|
140 |
# entries.extend([e for e in entries if e.composition.is_element])
|
141 |
|
|
|
177 |
placeholder="Enter elements separated by '-'",
|
178 |
value="Li-Fe-O",
|
179 |
)
|
180 |
+
# max_e_above_hull_slider = gr.Slider(
|
181 |
+
# minimum=0, maximum=1, value=0.1, label="Maximum Energy Above Hull (eV)"
|
182 |
+
# )
|
183 |
+
# color_scheme_dropdown = gr.Dropdown(
|
184 |
+
# choices=["Energy Above Hull", "Formation Energy"], label="Color Scheme"
|
185 |
+
# )
|
186 |
plot_style_dropdown = gr.Dropdown(choices=["2D", "3D"], label="Plot Style")
|
187 |
functional_dropdown = gr.Dropdown(choices=["PBE", "PBESol", "SCAN"], label="Functional")
|
188 |
finite_temp_toggle = gr.Checkbox(label="Enable Finite Temperature Estimation")
|
|
|
206 |
fn=create_phase_diagram,
|
207 |
inputs=[
|
208 |
elements_input,
|
209 |
+
# max_e_above_hull_slider,
|
210 |
+
# color_scheme_dropdown,
|
211 |
plot_style_dropdown,
|
212 |
functional_dropdown,
|
213 |
finite_temp_toggle,
|