def main(): if args.adjust_pressure == 1: args.adjust_pressure = True else: args.adjust_pressure = False mechelastic.calculate_elastic( code=args.code, dim=args.dim, infile=args.input, crystal=args.crystal, anaddbfile=args.anaddbfile, adjust_pressure=args.adjust_pressure, qe_outfile=args.qe_outfile, verbose=args.verbose, )
#!/usr/bin/env python3 import mechelastic mechelastic.calculate_elastic() # Use this script to run MechElastic from an OUTCAR VASP file
def main(): mechelastic.calculate_elastic( code=args.code, dim=args.dim, infile=args.input, crystal=args.crystal )
# -*- coding: utf-8 -*- """ Created on Wed Aug 19 01:10:57 2020 @author: lllan """ from mechelastic.parsers import QE_thermo_pw_Parser from mechelastic import calculate_elastic from mechelastic.core import ElasticProperties calculate_elastic(outfile='si.elastic.out', infile='si.elastic.in', crystal='cubic', code="qe_thermo_pw") parser = QE_thermo_pw_Parser(outfile='si.elastic.out', infile='si.elastic.in') elastic_tensor = parser.elastic_tensor structure = parser.structure lattice_constant = parser.lattice_constant crystal_type = 'cubic' elastic_properties = ElasticProperties(elastic_tensor, structure, crystal_type) bulk_modulus_voigt = elastic_properties.bulk_modulus_voigt
# -*- coding: utf-8 -*- """ Created on Wed Aug 19 01:12:27 2020 @author: lllan """ from mechelastic.parsers import QE_ElaStic_Parser from mechelastic import calculate_elastic from mechelastic.core import ElasticProperties calculate_elastic(outfile="ElaStic_2nd.out", infile="scf.in", crystal='cubic', code="qe_ElaStic") parser = QE_ElaStic_Parser(outfile="ElaStic_2nd.out", infile="scf.in") elastic_tensor = parser.elastic_tensor structure = parser.structure lattice_constant = parser.lattice_constant crystal_type = 'cubic' elastic_properties = ElasticProperties(elastic_tensor, structure, crystal_type) bulk_modulus_voigt = elastic_properties.bulk_modulus_voigt