From 482fbbaaca8fa209c659d9f1cc2fb7b7b3558e03 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Thu, 28 Nov 2024 03:47:19 +0200 Subject: [PATCH] Tests: Seed a kinetic library --- tests/test_main.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/tests/test_main.py b/tests/test_main.py index 35e25d04..f3eb1ef7 100644 --- a/tests/test_main.py +++ b/tests/test_main.py @@ -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() @@ -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