def main():
# lattice_type = str(input("Enter lattice type : "))
# file_name = str(input("Enter file name as <filename.txt> : "))
# max_distance = float(input("Enter max. points distance : "))
lattice_type = 'bcc'
elements = ['Ti', 'V'] #don't invert
max_distance = 3.4
# elements = ['V', 'Nb'] #invert
# max_distance = 3.516063
# elements = ['Ti', 'Zr']
# max_distance = 3.758550
# elements = ['Nb', 'Zr']
# max_distance = 3.758550
file_name = elements[0]+'_'+elements[1]+'.txt'
#Parsing the above entered file to get the list of parameters for all
#structures.
try:
file_name = elements[0]+'_'+elements[1]+'.txt'
structures_parameters_list = Parser.parse(lattice_type, file_name)
except:
file_name = elements[1]+'_'+elements[0]+'.txt'
structures_parameters_list = Parser.parse(lattice_type, file_name)
pure_element_0_min_energy, pure_element_1_min_energy = structure_helper.get_pure_energies(
structures_parameters_list, elements)
#Storing map from structure name to structure object for easier access.
structure_name_to_object_map = {}
#Getting the list of all the structure objects.
for parameters in structures_parameters_list:
try:
structure_object = structure(parameters, str(max_distance),
elements, pure_element_0_min_energy,
pure_element_1_min_energy)
structure_name_to_object_map[structure_object.name_] = structure_object
except:
continue
# composition_ratio_to_structure_names_list_ = structure_helper.get_composition_ratio_to_structure_names_list_map(
# structure_name_to_object_map.values())
# Printing the structures
# for structure_object in structure_name_to_object_map.values():
# structure_object.print()
convex_hull.draw(structure_name_to_object_map)
model_train_object = model_train(structure_name_to_object_map)
from parser_class import Parser
MY_PARSER = Parser()
file_name = input('File name : ')
MY_PARSER.parse(in_file_dir=file_name)