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lines changed Original file line number Diff line number Diff line change 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' ,
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+
161175generatedSpeciesConstraints (
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)
Original file line number Diff line number Diff line change 275275 saveEdgeSpecies = False ,
276276)
277277
278+ forbidden (
279+ label = 'vacancies' ,
280+ structure = adjacencyListGroup ("""
281+ 1 Xv u0 p0 c0
282+ """ ),
283+ )
284+
278285generatedSpeciesConstraints (
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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