## 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 = [] def makeOrEmptyDirectory(path):