Spaces:
Runtime error
Runtime error
var name fix
Browse files
app.py
CHANGED
|
@@ -42,11 +42,11 @@ def create_phase_diagram(
|
|
| 42 |
|
| 43 |
# Filter entries based on functional
|
| 44 |
if functional == "PBE":
|
| 45 |
-
entries_df =
|
| 46 |
elif functional == "PBESol":
|
| 47 |
-
entries_df =
|
| 48 |
elif functional == "SCAN":
|
| 49 |
-
entries_df =
|
| 50 |
|
| 51 |
isubset = lambda x: set(x).issubset(element_list)
|
| 52 |
isintersection = lambda x: len(set(x).intersection(element_list)) > 0
|
|
@@ -72,8 +72,8 @@ def create_phase_diagram(
|
|
| 72 |
)
|
| 73 |
for n, row in entries_df.iterrows()
|
| 74 |
]
|
| 75 |
-
# Fetch elemental entries (they are usually GGA calculations)
|
| 76 |
-
|
| 77 |
|
| 78 |
if finite_temp:
|
| 79 |
entries = GibbsComputedStructureEntry.from_entries(entries)
|
|
|
|
| 42 |
|
| 43 |
# Filter entries based on functional
|
| 44 |
if functional == "PBE":
|
| 45 |
+
entries_df = train_df[train_df["functional"] == "pbe"]
|
| 46 |
elif functional == "PBESol":
|
| 47 |
+
entries_df = train_df[train_df["functional"] == "pbesol"]
|
| 48 |
elif functional == "SCAN":
|
| 49 |
+
entries_df = train_df[train_df["functional"] == "scan"]
|
| 50 |
|
| 51 |
isubset = lambda x: set(x).issubset(element_list)
|
| 52 |
isintersection = lambda x: len(set(x).intersection(element_list)) > 0
|
|
|
|
| 72 |
)
|
| 73 |
for n, row in entries_df.iterrows()
|
| 74 |
]
|
| 75 |
+
# TODO: Fetch elemental entries (they are usually GGA calculations)
|
| 76 |
+
# entries.extend([e for e in entries if e.composition.is_element])
|
| 77 |
|
| 78 |
if finite_temp:
|
| 79 |
entries = GibbsComputedStructureEntry.from_entries(entries)
|