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from io import StringIO
from ase.io import read
from ase.utils import reader
# Made from NWChem interface
@reader
def read_geom_orcainp(fd):
"""Method to read geometry from an ORCA input file."""
lines = fd.readlines()
# Find geometry region of input file.
stopline = 0
for index, line in enumerate(lines):
if line[1:].startswith('xyz '):
startline = index + 1
stopline = -1
elif (line.startswith('end') and stopline == -1):
stopline = index
elif (line.startswith('*') and stopline == -1):
stopline = index
# Format and send to read_xyz.
xyz_text = '%i\n' % (stopline - startline)
xyz_text += ' geometry\n'
for line in lines[startline:stopline]:
xyz_text += line
atoms = read(StringIO(xyz_text), format='xyz')
atoms.set_cell((0., 0., 0.)) # no unit cell defined
return atoms
def write_orca(atoms, **params):
"""Function to write ORCA input file
"""
charge = params['charge']
mult = params['mult']
label = params['label']
if 'pcpot' in params.keys():
pcpot = params['pcpot']
pcstring = '% pointcharges \"' +\
label + '.pc\"\n\n'
params['orcablocks'] += pcstring
pcpot.write_mmcharges(label)
with open(label + '.inp', 'w') as fd:
fd.write("! engrad %s \n" % params['orcasimpleinput'])
fd.write("%s \n" % params['orcablocks'])
fd.write('*xyz')
fd.write(" %d" % charge)
fd.write(" %d \n" % mult)
for atom in atoms:
if atom.tag == 71: # 71 is ascii G (Ghost)
symbol = atom.symbol + ' : '
else:
symbol = atom.symbol + ' '
fd.write(symbol +
str(atom.position[0]) + ' ' +
str(atom.position[1]) + ' ' +
str(atom.position[2]) + '\n')
fd.write('*\n')
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