input = open(file_name, 'w') #open the file name in write mode input.write(input_file) #write the text input.close() #close the file print 'Successfully created input file' file_name = 'energies.txt' make_input_file(file_name, formation_energies, frequency_dict) #Test that input is parsed correctly from catmap.model import ReactionModel from catmap.parsers import TableParser rxm = ReactionModel() #The following lines are normally assigned by the setup_file #and are thus not usually necessary. rxm.surface_names = ['Rh'] rxm.adsorbate_names = ['CO', 'C', 'O', 'H', 'CH', 'OH', 'CH2', 'CH3'] rxm.transition_state_names = ['C-O', 'H-OH', 'H-C'] rxm.gas_names = ['CO_g', 'H2_g', 'CH4_g', 'H2O_g'] rxm.species_definitions = {'s': {'site_names': ['111']}} #Now we initialize a parser instance (also normally done by setup_file) parser = TableParser(rxm) parser.input_file = file_name parser.parse() #All structured data is stored in species_definitions; thus we can #check that the parsing was successful by ensuring that all the #data in the input file was collected in this dictionary. for key in rxm.species_definitions: print key, rxm.species_definitions[key]
input = open(file_name,'w') #open the file name in write mode input.write(input_file) #write the text input.close() #close the file print 'Successfully created input file' file_name = 'energies.txt' make_input_file(file_name,formation_energies,frequency_dict) #Test that input is parsed correctly from catmap.model import ReactionModel from catmap.parsers import TableParser rxm = ReactionModel() #The following lines are normally assigned by the setup_file #and are thus not usually necessary. rxm.surface_names = ['Rh'] rxm.adsorbate_names = ['CO','C','O','H','CH','OH','CH2','CH3'] rxm.transition_state_names = ['C-O','H-OH','H-C'] rxm.gas_names = ['CO_g','H2_g','CH4_g','H2O_g'] rxm.species_definitions = {'s':{'site_names':['111']}} #Now we initialize a parser instance (also normally done by setup_file) parser = TableParser(rxm) parser.input_file = file_name parser.parse() #All structured data is stored in species_definitions; thus we can #check that the parsing was successful by ensuring that all the #data in the input file was collected in this dictionary. for key in rxm.species_definitions: print key, rxm.species_definitions[key]
input.write(input_file) #write the text input.close() #close the file print 'Successfully created input file' file_name = 'energies.txt' make_input_file(file_name, formation_energies, frequency_dict) #Test that input is parsed correctly from catmap.model import ReactionModel from catmap.parsers import TableParser rxm = ReactionModel() #The following lines are normally assigned by the setup_file #and are thus not usually necessary. rxm.surface_names = ['Rh'] rxm.adsorbate_names = ('CO', 'C', 'O', 'H', 'CH', 'OH', 'CH2', 'CH3') rxm.transition_state_names = ('C-O', 'H-OH', 'H-C') rxm.gas_names = ('CO_g', 'H2_g', 'CH4_g', 'H2O_g') rxm.site_names = ('s', ) rxm.species_definitions = {'s': {'site_names': ['111']}} #Now we initialize a parser instance (also normally done by setup_file) parser = TableParser(rxm) parser.input_file = file_name parser.parse() #All structured data is stored in species_definitions; thus we can #check that the parsing was successful by ensuring that all the #data in the input file was collected in this dictionary. for key in rxm.species_definitions: print key, rxm.species_definitions[key]
input = open(file_name, 'w') # open the file name in write mode input.write(input_file) # write the text input.close() # close the file print 'Successfully created input file' file_name = 'energies.txt' make_input_file(file_name, formation_energies, frequency_dict) # Test that input is parsed correctly from catmap.model import ReactionModel from catmap.parsers import TableParser rxm = ReactionModel() # The following lines are normally assigned by the setup_file # and are thus not usually necessary. rxm.surface_names = ['Rh'] rxm.adsorbate_names = ('CO', 'C', 'O', 'H', 'CH', 'OH', 'CH2', 'CH3') rxm.transition_state_names = ('C-O', 'H-OH', 'H-C') rxm.gas_names = ('CO_g', 'H2_g', 'CH4_g', 'H2O_g') rxm.site_names = ('s',) rxm.species_definitions = {'s': {'site_names': ['111']}} # Now we initialize a parser instance (also normally done by setup_file) parser = TableParser(rxm) parser.input_file = file_name parser.parse() # All structured data is stored in species_definitions; thus we can # check that the parsing was successful by ensuring that all the # data in the input file was collected in this dictionary. for key in rxm.species_definitions: print key, rxm.species_definitions[key]