def create_ingredient(self, my_ingred_input_options):
"""Create the ingredient directory and metadata file.
Args:
my_ingred_input_options <Input Options>: single ingredient
input options
"""
allowed_keys = {
'name' : (str, str(), 'Name of optimization directory'),
'program': (str, str(), 'DFT program, e.g. "vasp"'),
'program_keys': (dict, dict(), 'Dictionary of program keywords'),
'structure': (Structure, None, 'Pymatgen Structure object')
}
myingred = BaseIngredient(allowed_keys,
name=my_ingred_input_options['name'],
structure=my_ingred_input_options['structure'],
program_keys=my_ingred_input_options['program_keys'])
myingred.write_directory()
return
def create_ingredient(self, my_ingred_input_options):
"""Create the ingredient directory and metadata file.
Args:
my_ingred_input_options <Input Options>: single ingredient
input options
"""
allowed_keys = {
'name': (str, str(), 'Name of optimization directory'),
'program': (str, str(), 'DFT program, e.g. "vasp"'),
'program_keys': (dict, dict(), 'Dictionary of program keywords'),
'structure': (Structure, None, 'Pymatgen Structure object')
}
myingred = BaseIngredient(
allowed_keys,
name=my_ingred_input_options['name'],
structure=my_ingred_input_options['structure'],
program_keys=my_ingred_input_options['program_keys'])
myingred.write_directory()
return
