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ssun30rwest
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Fixed syntax problems with SEI examples
1 parent a2fce51 commit 75ee20f

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2 files changed

+26
-15
lines changed

2 files changed

+26
-15
lines changed

examples/rmg/SEI_pure_ACN/input.py

Lines changed: 17 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -18,7 +18,7 @@
1818
'Li_Abstraction',
1919
'R_Addition_MultipleBond_Disprop',
2020
'Cation_R_Recombination',
21-
'Cation_Addition_Multiple_Bond',
21+
'Cation_Addition_MultipleBond',
2222
'1,2-Birad_to_alkene',
2323
'1,2_Insertion_CO',
2424
'1,2_Insertion_carbene',
@@ -158,16 +158,24 @@
158158
saveEdgeSpecies=False,
159159
)
160160

161+
forbidden(
162+
label='vacancies',
163+
structure=adjacencyListGroup("""
164+
1 Xv u0 p0 c0
165+
"""),
166+
)
167+
168+
forbidden(
169+
label='Li2',
170+
structure=adjacencyList("""
171+
1 Li u0 p0 c0 {2,S}
172+
2 Li u0 p0 c0 {1,S}"""),
173+
)
174+
161175
generatedSpeciesConstraints(
162176
allowed=['input species','reaction libraries'],
163177
maximumSurfaceSites=1,
164-
explicitlyForbiddenGroups=[groupAdjacencyList("""
165-
1 Xv u0 p0 c0
166-
""")],
167-
explicitlyForbiddenMolecules=[adjacencyList("""
168-
1 Li u0 p0 c0 {2,S}
169-
2 Li u0 p0 c0 {1,S}""")],
170-
maximumCarbonAtoms=7,
171-
maximumNitrogenAtoms=4,
178+
maximumCarbonAtoms=7,
179+
maximumOxygenAtoms=4,
172180
maximumRadicalElectrons=1,
173181
)

examples/rmg/SEI_pure_EC/input.py

Lines changed: 9 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -275,14 +275,17 @@
275275
saveEdgeSpecies=False,
276276
)
277277

278+
forbidden(
279+
label='vacancies',
280+
structure=adjacencyListGroup("""
281+
1 Xv u0 p0 c0
282+
"""),
283+
)
284+
278285
generatedSpeciesConstraints(
279286
allowed=['input species','reaction libraries'],
280287
maximumSurfaceSites=1,
281-
explicitlyForbiddenGroups=[groupAdjacencyList("""
282-
1 Xv u0 p0 c0
283-
""")],
284-
maximumCarbonAtoms=8,
285-
maximumOxygenAtoms=8,
288+
maximumCarbonAtoms=8,
289+
maximumOxygenAtoms=8,
286290
maximumRadicalElectrons=1,
287291
)
288-

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