Ejemplos de get_forces_from_vasprun_xmls en Python

Ejemplo n.º 1

Archivo: file_IO.py Proyecto: chueter/phonopy

def write_FORCES_FC2_vasp(vaspruns,
                          disp_dataset,
                          filename='FORCES_FC2'):
    natom = disp_dataset['natom']
    forces_fc2 = get_forces_from_vasprun_xmls(vaspruns, natom)
    w = open(filename, 'w')
    write_FORCES_FC2(disp_dataset, forces_fc2=forces_fc2, fp=w)
    w.close()

Ejemplo n.º 2

def write_FORCES_FC2_vasp(vaspruns, disp_dataset, filename='FORCES_FC2'):
    natom = disp_dataset['natom']
    forces_fc2 = get_forces_from_vasprun_xmls(vaspruns, natom)
    w = open(filename, 'w')
    write_FORCES_FC2(disp_dataset, forces_fc2=forces_fc2, fp=w)
    w.close()