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_FORCES(lattice,
forces_filenames,
displacements,
filename='FORCE_SETS',
amplitude=0.01,
mode='vasp',
is_zero_point=False,
is_fropho_disp=False):
if mode == "vasp":
try:
from lxml import etree
except ImportError:
print "You need to install python-lxml."
sys.exit(1)
if is_zero_point:
force_files = forces_filenames[1:]
if mode == "wien2k":
zero_forces = wien2k.get_forces_wien2k(forces_filenames[0],
lattice)
else: # "vasp" case
zero_forces = \
vasp.get_forces_vasprun_xml(etree.iterparse(
vasp.VasprunWrapper(forces_filenames[0]),
tag='varray'))
else:
force_files = forces_filenames
zero_forces = None
displacements = sort_displacements(displacements)
forces = []
# Show progress
print >> sys.stderr, "counter (file index):",
for i in range(len(displacements)):
if mode == "wien2k": # wien2k
forces.append(wien2k.get_forces_wien2k(force_files[i], lattice))
else: # vasp
forces.append(
vasp.get_forces_vasprun_xml(
etree.iterparse(vasp.VasprunWrapper(force_files[i]),
tag='varray')))
write_FORCES_from_forces(lattice,
forces,
displacements,
amplitude,
filename,
zero_forces,
is_fropho_disp,
verbose=True)
# Show progress
print >> sys.stderr, "\n"
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 write_FORCES( lattice,
forces_filenames,
displacements,
filename='FORCE_SETS',
amplitude=0.01,
mode='vasp',
is_zero_point=False,
is_fropho_disp=False ):
if mode == "vasp":
try:
from lxml import etree
except ImportError:
print "You need to install python-lxml."
sys.exit(1)
if is_zero_point:
force_files = forces_filenames[1:]
if mode == "wien2k":
zero_forces = wien2k.get_forces_wien2k(forces_filenames[0], lattice)
else: # "vasp" case
zero_forces = \
vasp.get_forces_vasprun_xml(etree.iterparse(
vasp.VasprunWrapper( forces_filenames[0] ),
tag='varray' ) )
else:
force_files = forces_filenames
zero_forces = None
displacements = sort_displacements( displacements )
forces = []
# Show progress
print >> sys.stderr, "counter (file index):",
for i in range( len( displacements ) ):
if mode == "wien2k": # wien2k
forces.append( wien2k.get_forces_wien2k( force_files[i], lattice ) )
else: # vasp
forces.append(
vasp.get_forces_vasprun_xml( etree.iterparse(
vasp.VasprunWrapper( force_files[i] ),
tag='varray') ) )
write_FORCES_from_forces( lattice,
forces,
displacements,
amplitude,
filename,
zero_forces,
is_fropho_disp,
verbose=True )
# Show progress
print >> sys.stderr, "\n"
def write_FORCE_SETS_vasp( forces_filenames,
displacements,
num_atom,
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 is_zero_point:
force_files = forces_filenames[1:]
zero_forces = vasp.get_forces_vasprun_xml(etree.iterparse(
vasp.VasprunWrapper( forces_filenames[0] ),
tag='varray' ) )
else:
force_files = forces_filenames
zero_forces = None
displacements = sort_displacements( displacements )
forces = []
# Show progress
for i in range( len( displacements ) ):
forces.append( vasp.get_forces_vasprun_xml( etree.iterparse(
vasp.VasprunWrapper( force_files[i] ),
tag='varray') ) )
if is_zero_point:
dummy_forces = [ zero_forces ] + forces
else:
dummy_forces = forces
if is_forces_read( dummy_forces, num_atom, forces_filenames ):
if verbose:
print >> sys.stderr, "counter (file index):",
write_FORCE_SETS( filename,
num_atom,
displacements,
forces,
zero_forces,
verbose )
return True
else:
return False
def write_FORCE_SETS_vasp(forces_filenames,
displacements,
num_atom,
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 is_zero_point:
force_files = forces_filenames[1:]
zero_forces = vasp.get_forces_vasprun_xml(
etree.iterparse(vasp.VasprunWrapper(forces_filenames[0]),
tag='varray'))
else:
force_files = forces_filenames
zero_forces = None
forces = []
# Show progress
for i in range(len(displacements)):
forces.append(
vasp.get_forces_vasprun_xml(
etree.iterparse(vasp.VasprunWrapper(force_files[i]),
tag='varray')))
if is_zero_point:
dummy_forces = [zero_forces] + forces
else:
dummy_forces = forces
if is_forces_read(dummy_forces, num_atom, forces_filenames):
if verbose:
print >> sys.stderr, "counter (file index):",
write_FORCE_SETS(filename, num_atom, displacements, forces,
zero_forces, verbose)
return True
else:
return False
