Skip to content

Commit

Permalink
removed metal and facet from surface thermo group entries
Browse files Browse the repository at this point in the history
Since we now consider metal attrs when descending the tree, these need to be removed from thermo group entries
  • Loading branch information
davidfarinajr authored and mazeau committed Oct 24, 2021
1 parent 7d91ee8 commit 25d5b34
Show file tree
Hide file tree
Showing 2 changed files with 92 additions and 272 deletions.
62 changes: 17 additions & 45 deletions input/thermo/groups/adsorptionNi111.py
Original file line number Diff line number Diff line change
Expand Up @@ -2,6 +2,8 @@
# encoding: utf-8

name = "Surface Adsorption Corrections Ni(111)"
metal = 'Ni'
facet = '111'
shortDesc = u"Surface adsorption Ni(111), Goldsmith 2016"
longDesc = u"""
Changes due to adsorbing on a surface.
Expand All @@ -23,9 +25,7 @@
x
***********
This node should be empty, ensuring that one of the nodes below is used.
""",
metal = "Ni",
facet = "111",
"""
)

entry(
Expand All @@ -48,9 +48,7 @@
x <--(single, double, triple, or quadruple bond)
********
Data made up. Do not use!
""",
metal = "Ni",
facet = "111",
"""
)

entry(
Expand Down Expand Up @@ -78,9 +76,7 @@
This binds too strongly and won't desorb until ~2500K, so we're trying
-2 kcal/mol and -15 cal/mol/K
""",
metal = "Ni",
facet = "111",
"""
)


Expand All @@ -99,9 +95,7 @@
C
x
***********
""",
metal = "Ni",
facet = "111",
"""
)

entry(
Expand All @@ -118,9 +112,7 @@
O
x
***********
""",
metal = "Ni",
facet = "111",
"""
)


Expand All @@ -144,9 +136,7 @@
R-C
|||
***********
""",
metal = "Ni",
facet = "111",
"""
)

entry(
Expand All @@ -170,9 +160,7 @@
R-C-R
||
***********
""",
metal = "Ni",
facet = "111",
"""
)

entry(
Expand All @@ -199,9 +187,7 @@
R-C-R
|
***********
""",
metal = "Ni",
facet = "111",
"""
)

entry(
Expand All @@ -222,9 +208,7 @@
R2-C-R2
:
***********
""",
metal = "Ni",
facet = "111",
"""
)

entry(
Expand All @@ -243,9 +227,7 @@
R-O-R
:
***********
""",
metal = "Ni",
facet = "111",
"""
)

entry(
Expand All @@ -269,9 +251,7 @@
R--C--R
|| |
***********
""",
metal = "Ni",
facet = "111",
"""
)

entry(
Expand Down Expand Up @@ -322,9 +302,7 @@
R2--C--R
| |
***********
""",
metal = "Ni",
facet = "111",
"""
)

entry(
Expand Down Expand Up @@ -407,9 +385,7 @@
R-C-OR
|
***********
""",
metal = "Ni",
facet = "111",
"""
)

entry(
Expand All @@ -433,9 +409,7 @@
O-R
:
***********
""",
metal = "Ni",
facet = "111",
"""
)

entry(
Expand All @@ -461,9 +435,7 @@
RO--C--R
|| |
***********
""",
metal = "Ni",
facet = "111",
"""
)

tree(
Expand Down
Loading

0 comments on commit 25d5b34

Please sign in to comment.