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Example input files reflect new reaction library organization.
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In RMG-database I moved the reaction libraries into a Surface/
subdirectory
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rwest committed Mar 12, 2019
1 parent aa5e4d5 commit 8d847bf
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Showing 2 changed files with 2 additions and 2 deletions.
2 changes: 1 addition & 1 deletion testing/surface/ch4_o2/input.py
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# Data sources
database(
thermoLibraries=['surfaceThermoPt', 'primaryThermoLibrary', 'thermo_DFT_CCSDTF12_BAC','DFT_QCI_thermo'],
reactionLibraries = [('CPOX_Pt/Deutschmann2006', False)],
reactionLibraries = [('Surface/CPOX_Pt/Deutschmann2006', False)],
seedMechanisms = [],
kineticsDepositories = ['training'],
kineticsFamilies = ['surface','default'],
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2 changes: 1 addition & 1 deletion testing/surface/methane_steam/input.py
Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
# Data sources
database(
thermoLibraries=['surfaceThermo', 'primaryThermoLibrary', 'thermo_DFT_CCSDTF12_BAC'],
reactionLibraries = [('Deutschmann_Ni', True)],
reactionLibraries = [('Surface/Deutschmann_Ni', True)],
seedMechanisms = [],
kineticsDepositories = ['training'],
kineticsFamilies = 'default',
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