def main(): from MAST.structopt_stem import Optimizer from MAST.structopt_stem import tools #Test for cluster structures parameters = { 'structure': 'Cluster', 'optimizer_type': 'GA', 'atomlist': [('Au', 10, 0, 0), ('Cu', 10, 0, 0)] } A = Optimizer(parameters) A.algorithm_initialize() A.calc = tools.setup_calculator(A) offspring = A.generation_set([]) indiv = offspring[0].duplicate() ind1 = offspring[1].duplicate() ind2 = offspring[2].duplicate() test_mutations(indiv) test_cx(ind1, ind2) A.close_output() #Test for defect structures parameters = { 'structure': 'Defect', 'optimizer_type': 'GA', 'atomlist': [('Au', 3, 0, 0), ('Cu', 3, 0, 0)], 'supercell': (3, 3, 3), 'SolidFile': 'BFe.xyz', 'SolidCell': [8.61, 8.61, 8.61] } A = Optimizer(parameters) A.algorithm_initialize() A.calc = tools.setup_calculator(A) offspring = A.generation_set([]) indiv = offspring[0].duplicate() ind1 = offspring[1].duplicate() ind2 = offspring[2].duplicate() test_mutations(indiv) test_cx(ind1, ind2) A.close_output() #Test for crystal structures parameters = { 'structure': 'Crystal', 'optimizer_type': 'GA', 'atomlist': [('Au', 10, 0, 0), ('Cu', 10, 0, 0)] } A = Optimizer(parameters) A.algorithm_initialize() A.calc = tools.setup_calculator(A) offspring = A.generation_set([]) indiv = offspring[0].duplicate() ind1 = offspring[1].duplicate() ind2 = offspring[2].duplicate() test_mutations(indiv) test_cx(ind1, ind2) A.close_output()
def main(): from MAST.structopt_stem import Optimizer from MAST.structopt_stem import tools #Test for cluster structures parameters = {'structure':'Cluster','optimizer_type': 'GA','atomlist':[('Au', 10, 0, 0), ('Cu', 10, 0, 0)]} A = Optimizer(parameters) A.algorithm_initialize() A.calc = tools.setup_calculator(A) offspring = A.generation_set([]) indiv = offspring[0].duplicate() ind1 = offspring[1].duplicate() ind2 = offspring[2].duplicate() test_mutations(indiv) test_cx(ind1,ind2) A.close_output() #Test for defect structures parameters = {'structure':'Defect','optimizer_type': 'GA','atomlist':[('Au', 3, 0, 0), ('Cu', 3, 0, 0)],'supercell':(3,3,3),'SolidFile':'BFe.xyz','SolidCell':[8.61, 8.61, 8.61]} A = Optimizer(parameters) A.algorithm_initialize() A.calc = tools.setup_calculator(A) offspring = A.generation_set([]) indiv = offspring[0].duplicate() ind1 = offspring[1].duplicate() ind2 = offspring[2].duplicate() test_mutations(indiv) test_cx(ind1,ind2) A.close_output() #Test for crystal structures parameters = {'structure':'Crystal','optimizer_type': 'GA','atomlist':[('Au', 10, 0, 0), ('Cu', 10, 0, 0)]} A = Optimizer(parameters) A.algorithm_initialize() A.calc = tools.setup_calculator(A) offspring = A.generation_set([]) indiv = offspring[0].duplicate() ind1 = offspring[1].duplicate() ind2 = offspring[2].duplicate() test_mutations(indiv) test_cx(ind1,ind2) A.close_output()