# Path: qcl/templates.py
# def get(jobname):
# def user(jobname):
# def exists(jobname, verbose=True):
# def list(opts=None):
# def remove(opts):
# def add(opts):
# def cat(opts):
# 
# Path: qcl/periodictable.py
# KNOWN_ELEMENTS = 118


from os.path import join
from qcl import templates
from qcl import periodictable as pt
        print("Charge not found, set to 0 by default")
        charge = 0
    if hasattr(ccdata, 'mult'):
        mult = ccdata.mult
    else:
        print("Multiplicity not found, set to 1 by default")
        mult = 1

    # $molecule
    string += '$molecule\n'
    string += '{0} {1}\n'.format(charge, mult)

    # Geometry (Maybe a cleaner way to do this..)
    atomnos = [pt.Element[x] for x in ccdata.atomnos]

    atomcoords = ccdata.atomcoords[-1]
    if not type(atomcoords) is list:
        atomcoords = [x.tolist() for x in atomcoords]

    for i in range(len(atomcoords)):
        atomcoords[i].insert(0, atomnos[i])

    for atom in atomcoords:
        string += '  {0} {1:10.8f} {2:10.8f} {3:10.8f}\n'.format(*atom)

    string += '******\n'

    ccdata = ccdatas[1]

    # Geometry (Maybe a cleaner way to do this..)

# Path: qcl/templates.py
# def get(jobname):
# def user(jobname):
# def exists(jobname, verbose=True):
# def list(opts=None):
# def remove(opts):
# def add(opts):
# def cat(opts):
# 
# Path: qcl/periodictable.py
# KNOWN_ELEMENTS = 118


# Path: qcl/write.py
from os.path import join
from qcl import templates
from qcl import periodictable as pt

        print("Charge not found, set to 0 by default")
        charge = 0
    if hasattr(ccdata, 'mult'):
        mult = ccdata.mult
    else:
        print("Multiplicity not found, set to 1 by default")
        mult = 1

    # $molecule
    string += '$molecule\n'
    string += '{0} {1}\n'.format(charge, mult)

    # Geometry (Maybe a cleaner way to do this..)
    atomnos = [pt.Element[x] for x in ccdata.atomnos]

    atomcoords = ccdata.atomcoords[-1]
    if not type(atomcoords) is list:
        atomcoords = [x.tolist() for x in atomcoords]

    for i in range(len(atomcoords)):
        atomcoords[i].insert(0, atomnos[i])

    for atom in atomcoords:
        string += '  {0} {1:10.8f} {2:10.8f} {3:10.8f}\n'.format(*atom)

    string += '******\n'

    ccdata = ccdatas[1]

    # Geometry (Maybe a cleaner way to do this..)

    atomnos = [pt.Element[x] for x in ccdata.atomnos]