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Tests: Seed a kinetic library
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alongd committed Nov 28, 2024
1 parent 42f903c commit 482fbba
Showing 1 changed file with 4 additions and 2 deletions.
6 changes: 4 additions & 2 deletions tests/test_main.py
Original file line number Diff line number Diff line change
Expand Up @@ -1076,7 +1076,8 @@ def test_auto_complete_rmg_libraries():
assert database_2['thermo_libraries'] == ['primaryThermoLibrary', 'BurkeH2O2', 'Spiekermann_refining_elementary_reactions',
'thermo_DFT_CCSDTF12_BAC', 'DFT_QCI_thermo', 'CBS_QB3_1dHR', 'NH3', 'NitrogenCurran',
'CHON_G4', 'CN', 'NOx2018']
assert database_2['kinetics_libraries'] == ['primaryH2O2', 'primaryNitrogenLibrary', 'HydrazinePDep', 'Ethylamine']
assert database_2['kinetics_libraries'] == ['primaryNitrogenLibrary', 'HydrazinePDep', 'Ethylamine']
assert database_2['seed_mechanisms'] == ['primaryH2O2']
assert 'chemistry_sets' not in database_2

database_3 = t3.rmg['database'].copy()
Expand All @@ -1086,7 +1087,8 @@ def test_auto_complete_rmg_libraries():
assert database_3['thermo_libraries'] == ['primaryThermoLibrary', 'BurkeH2O2', 'Spiekermann_refining_elementary_reactions',
'thermo_DFT_CCSDTF12_BAC', 'DFT_QCI_thermo', 'CBS_QB3_1dHR', 'NH3', 'NitrogenCurran',
'CHON_G4', 'CN', 'NOx2018', 'primaryNS', 'CHN', 'CHON', 'BurcatNS']
assert database_3['kinetics_libraries'] == ['primaryH2O2', 'primaryNitrogenLibrary', 'HydrazinePDep', 'Ethylamine']
assert database_3['kinetics_libraries'] == ['primaryNitrogenLibrary', 'HydrazinePDep', 'Ethylamine']
assert database_2['seed_mechanisms'] == ['primaryH2O2']
assert 'chemistry_sets' not in database_3


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