#import time
import sys
## Put the RMG-database project at the start of the python path, so we use that importOldDatabase script?
## (is this still needed?)
databaseDirectory = rmgpy.settings['database.directory']
databaseProjectDirectory = os.path.abspath(os.path.join(databaseDirectory, '..'))
sys.path.insert(0, databaseProjectDirectory)
# In[3]:
logging.info("Loading RMG database...")
rmg = RMG()
rmg.outputDirectory = '.'
rmg.scratchDirectory = '.'
rmg.databaseDirectory = databaseDirectory
rmg.thermoLibraries = ['primaryThermoLibrary']
rmg.kineticsFamilies = ['H_Abstraction',]
rmg.reactionLibraries = [('KlippensteinH2O2', False),]
rmgpy.rmg.input.rmg = rmg # put it in this scope so these functions can modify it
#rmg.loadDatabase() # this seems to hang (forever??) but turns out it's not needed!
logging.info("Loaded database.")
# In[4]:
rmg.reactionModel = rmgpy.rmg.model.CoreEdgeReactionModel()
rmg.reactionModel.kineticsEstimator = 'rate rules'
rmg.reactionModel.verboseComments = True
rmg.initialSpecies = []
rmg.reactionSystems = []
