def write_FORCE_SETS_vasp(forces_filenames,
displacements,
filename='FORCE_SETS',
is_zero_point=False,
verbose=True):
try:
from lxml import etree
except ImportError:
print "You need to install python-lxml."
sys.exit(1)
if verbose:
print "counter (file index):",
num_atom = displacements['natom']
count = 0
are_files_correct = True
if is_zero_point:
force_files = forces_filenames[1:]
if vasp.is_version528(forces_filenames[0]):
zero_forces = vasp.get_forces_vasprun_xml(etree.iterparse(
vasp.VasprunWrapper(forces_filenames[0]), tag='varray'))
else:
zero_forces = vasp.get_forces_vasprun_xml(
etree.iterparse(forces_filenames[0], tag='varray'))
if verbose:
print "%d" % (count + 1),
count += 1
if not check_forces(zero_forces, num_atom, forces_filenames[0]):
are_files_correct = False
else:
force_files = forces_filenames
zero_forces = None
for i, disp in enumerate(displacements['first_atoms']):
if vasp.is_version528(force_files[i]):
disp['forces'] = vasp.get_forces_vasprun_xml(etree.iterparse(
vasp.VasprunWrapper(force_files[i]), tag='varray'))
else:
disp['forces'] = vasp.get_forces_vasprun_xml(
etree.iterparse(force_files[i], tag='varray'))
if verbose:
print "%d" % (count + 1),
count += 1
if not check_forces(disp['forces'], num_atom, force_files[i]):
are_files_correct = False
if verbose:
print
write_FORCE_SETS(displacements,
filename=filename,
zero_forces=zero_forces)
return are_files_correct
def write_FORCE_SETS_vasp(forces_filenames,
displacements,
filename='FORCE_SETS',
is_zero_point=False,
verbose=True):
if verbose:
print "counter (file index):",
num_atom = displacements['natom']
count = 0
are_files_correct = True
if is_zero_point:
force_files = forces_filenames[1:]
if vasp.is_version528(forces_filenames[0]):
zero_forces = vasp.get_forces_vasprun_xml(
iterparse(vasp.VasprunWrapper(forces_filenames[0]),
tag='varray'))
else:
zero_forces = vasp.get_forces_vasprun_xml(
iterparse(forces_filenames[0], tag='varray'))
if verbose:
print "%d" % (count + 1),
count += 1
if not check_forces(zero_forces, num_atom, forces_filenames[0]):
are_files_correct = False
else:
force_files = forces_filenames
zero_forces = None
for i, disp in enumerate(displacements['first_atoms']):
if vasp.is_version528(force_files[i]):
disp['forces'] = vasp.get_forces_vasprun_xml(
iterparse(vasp.VasprunWrapper(force_files[i]), tag='varray'))
else:
disp['forces'] = vasp.get_forces_vasprun_xml(
iterparse(force_files[i], tag='varray'))
if verbose:
print "%d" % (count + 1),
count += 1
if not check_forces(disp['forces'], num_atom, force_files[i]):
are_files_correct = False
if verbose:
print
write_FORCE_SETS(displacements, filename=filename, zero_forces=zero_forces)
return are_files_correct
def read_force_constant_vasprun_xml(filename):
import sys
try:
from lxml import etree
except ImportError:
print "You need to install python-lxml."
sys.exit(1)
if vasp.is_version528(filename):
vasprun = etree.iterparse(vasp.VasprunWrapper(filename))
else:
vasprun = etree.iterparse(filename)
return vasp.get_force_constants_vasprun_xml(vasprun)
def read_force_constant_vasprun_xml(filename):
if vasp.is_version528(filename):
vasprun = iterparse(vasp.VasprunWrapper(filename))
else:
vasprun = iterparse(filename)
return vasp.get_force_constants_vasprun_xml(vasprun)
def read_force_constant_vasprun_xml(filename):
if vasp.is_version528(filename):
vasprun = iterparse(vasp.VasprunWrapper(filename))
else:
vasprun = iterparse(filename)
return vasp.get_force_constants_vasprun_xml(vasprun)