Skip to content

Commit dfe37d0

Browse files
committed
removed metal and facet from surface thermo group entries
Since we now consider metal attrs when descending the tree, these need to be removed from thermo group entries
1 parent 15df377 commit dfe37d0

File tree

2 files changed

+93
-271
lines changed

2 files changed

+93
-271
lines changed

input/thermo/groups/adsorptionNi111.py

Lines changed: 17 additions & 45 deletions
Original file line numberDiff line numberDiff line change
@@ -2,6 +2,8 @@
22
# encoding: utf-8
33

44
name = "Surface Adsorption Corrections Ni(111)"
5+
metal = 'Ni'
6+
facet = '111'
57
shortDesc = u"Surface adsorption Ni(111), Goldsmith 2016"
68
longDesc = u"""
79
Changes due to adsorbing on a surface.
@@ -23,9 +25,7 @@
2325
x
2426
***********
2527
This node should be empty, ensuring that one of the nodes below is used.
26-
""",
27-
metal = "Ni",
28-
facet = "111",
28+
"""
2929
)
3030

3131
entry(
@@ -48,9 +48,7 @@
4848
x <--(single, double, triple, or quadruple bond)
4949
********
5050
Data made up. Do not use!
51-
""",
52-
metal = "Ni",
53-
facet = "111",
51+
"""
5452
)
5553

5654
entry(
@@ -78,9 +76,7 @@
7876
7977
This binds too strongly and won't desorb until ~2500K, so we're trying
8078
-2 kcal/mol and -15 cal/mol/K
81-
""",
82-
metal = "Ni",
83-
facet = "111",
79+
"""
8480
)
8581

8682

@@ -99,9 +95,7 @@
9995
C
10096
x
10197
***********
102-
""",
103-
metal = "Ni",
104-
facet = "111",
98+
"""
10599
)
106100

107101
entry(
@@ -118,9 +112,7 @@
118112
O
119113
x
120114
***********
121-
""",
122-
metal = "Ni",
123-
facet = "111",
115+
"""
124116
)
125117

126118

@@ -144,9 +136,7 @@
144136
R-C
145137
|||
146138
***********
147-
""",
148-
metal = "Ni",
149-
facet = "111",
139+
"""
150140
)
151141

152142
entry(
@@ -170,9 +160,7 @@
170160
R-C-R
171161
||
172162
***********
173-
""",
174-
metal = "Ni",
175-
facet = "111",
163+
"""
176164
)
177165

178166
entry(
@@ -199,9 +187,7 @@
199187
R-C-R
200188
|
201189
***********
202-
""",
203-
metal = "Ni",
204-
facet = "111",
190+
"""
205191
)
206192

207193
entry(
@@ -222,9 +208,7 @@
222208
R2-C-R2
223209
:
224210
***********
225-
""",
226-
metal = "Ni",
227-
facet = "111",
211+
"""
228212
)
229213

230214
entry(
@@ -243,9 +227,7 @@
243227
R-O-R
244228
:
245229
***********
246-
""",
247-
metal = "Ni",
248-
facet = "111",
230+
"""
249231
)
250232

251233
entry(
@@ -269,9 +251,7 @@
269251
R--C--R
270252
|| |
271253
***********
272-
""",
273-
metal = "Ni",
274-
facet = "111",
254+
"""
275255
)
276256

277257
entry(
@@ -322,9 +302,7 @@
322302
R2--C--R
323303
| |
324304
***********
325-
""",
326-
metal = "Ni",
327-
facet = "111",
305+
"""
328306
)
329307

330308
entry(
@@ -407,9 +385,7 @@
407385
R-C-OR
408386
|
409387
***********
410-
""",
411-
metal = "Ni",
412-
facet = "111",
388+
"""
413389
)
414390

415391
entry(
@@ -433,9 +409,7 @@
433409
O-R
434410
:
435411
***********
436-
""",
437-
metal = "Ni",
438-
facet = "111",
412+
"""
439413
)
440414

441415
entry(
@@ -461,9 +435,7 @@
461435
RO--C--R
462436
|| |
463437
***********
464-
""",
465-
metal = "Ni",
466-
facet = "111",
438+
"""
467439
)
468440

469441
tree(

0 commit comments

Comments
 (0)