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Tests: Seed a kinetic library
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tests/test_main.py

Lines changed: 4 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -1076,7 +1076,8 @@ def test_auto_complete_rmg_libraries():
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assert database_2['thermo_libraries'] == ['primaryThermoLibrary', 'BurkeH2O2', 'Spiekermann_refining_elementary_reactions',
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'thermo_DFT_CCSDTF12_BAC', 'DFT_QCI_thermo', 'CBS_QB3_1dHR', 'NH3', 'NitrogenCurran',
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'CHON_G4', 'CN', 'NOx2018']
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assert database_2['kinetics_libraries'] == ['primaryH2O2', 'primaryNitrogenLibrary', 'HydrazinePDep', 'Ethylamine']
1079+
assert database_2['kinetics_libraries'] == ['primaryNitrogenLibrary', 'HydrazinePDep', 'Ethylamine']
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assert database_2['seed_mechanisms'] == ['primaryH2O2']
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assert 'chemistry_sets' not in database_2
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database_3 = t3.rmg['database'].copy()
@@ -1086,7 +1087,8 @@ def test_auto_complete_rmg_libraries():
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assert database_3['thermo_libraries'] == ['primaryThermoLibrary', 'BurkeH2O2', 'Spiekermann_refining_elementary_reactions',
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'thermo_DFT_CCSDTF12_BAC', 'DFT_QCI_thermo', 'CBS_QB3_1dHR', 'NH3', 'NitrogenCurran',
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'CHON_G4', 'CN', 'NOx2018', 'primaryNS', 'CHN', 'CHON', 'BurcatNS']
1089-
assert database_3['kinetics_libraries'] == ['primaryH2O2', 'primaryNitrogenLibrary', 'HydrazinePDep', 'Ethylamine']
1090+
assert database_3['kinetics_libraries'] == ['primaryNitrogenLibrary', 'HydrazinePDep', 'Ethylamine']
1091+
assert database_2['seed_mechanisms'] == ['primaryH2O2']
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assert 'chemistry_sets' not in database_3
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