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]
