def from_molecule(cls, mol, theory, charge=None, spin_multiplicity=None,
                      basis_set="6-31g", basis_set_option="cartesian",
                      title=None, operation="optimize", theory_directives=None,
                      alternate_directives=None):
        """
        Very flexible arguments to support many types of potential setups.
        Users should use more friendly static methods unless they need the
        flexibility.

        Args:
            mol: Input molecule
            charge: Charge of the molecule. If None, charge on molecule is
                used. Defaults to None. This allows the input file to be set a
                charge independently from the molecule itself.
            spin_multiplicity: Spin multiplicity of molecule. Defaults to None,
                which means that the spin multiplicity is set to 1 if the
                molecule has no unpaired electrons and to 2 if there are
                unpaired electrons.
            basis_set: The basis set to be used as string or a dict. E.g.,
                {"C": "6-311++G**", "H": "6-31++G**"} or "6-31G". If string,
                same basis set is used for all elements.
            basis_set_option: cartesian (default) | spherical,
            title: Title for the task. Defaults to None, which means a title
                based on the theory and operation of the task is
                autogenerated.
            theory: The theory used for the task. Defaults to "dft".
            operation: The operation for the task. Defaults to "optimize".
            theory_directives: A dict of theory directives. For example,
                if you are running dft calculations, you may specify the
                exchange correlation functional using {"xc": "b3lyp"}.
            alternate_directives: A dict of alternate directives. For
                example, to perform cosmo calculations with DFT, you'd supply
                {'cosmo': "cosmo"}.
        """
        title = title if title is not None else "{} {} {}".format(
            re.sub(r"\s", "", mol.formula), theory, operation)

        charge = charge if charge is not None else mol.charge
        nelectrons = - charge + mol.charge + mol.nelectrons
        if spin_multiplicity is not None:
            spin_multiplicity = spin_multiplicity
            if (nelectrons + spin_multiplicity) % 2 != 1:
                raise ValueError(
                    "Charge of {} and spin multiplicity of {} is"
                    " not possible for this molecule".format(
                        charge, spin_multiplicity))
        elif charge == mol.charge:
            spin_multiplicity = mol.spin_multiplicity
        else:
            spin_multiplicity = 1 if nelectrons % 2 == 0 else 2

        elements = set(mol.composition.get_el_amt_dict().keys())
        if isinstance(basis_set, str):
            basis_set = {el: basis_set for el in elements}

        basis_set_option = basis_set_option

        return NwTask(charge, spin_multiplicity, basis_set,
                      basis_set_option=basis_set_option,
                      title=title, theory=theory, operation=operation,
                      theory_directives=theory_directives,
                      alternate_directives=alternate_directives)
def from_molecule ( cls , mol , theory , charge = None , spin_multiplicity = None , basis_set = "6-31g" , basis_set_option = "cartesian" , title = None , operation = "optimize" , theory_directives = None , alternate_directives = None ) : title = title if title is not None else "{} {} {}" . format ( re . sub ( r"\s" , "" , mol . formula ) , theory , operation ) charge = charge if charge is not None else mol . charge nelectrons = - charge + mol . charge + mol . nelectrons if spin_multiplicity is not None : spin_multiplicity = spin_multiplicity if ( nelectrons + spin_multiplicity ) % 2 != 1 : raise ValueError ( "Charge of {} and spin multiplicity of {} is" " not possible for this molecule" . format ( charge , spin_multiplicity ) ) elif charge == mol . charge : spin_multiplicity = mol . spin_multiplicity else : spin_multiplicity = 1 if nelectrons % 2 == 0 else 2 elements = set ( mol . composition . get_el_amt_dict ( ) . keys ( ) ) if isinstance ( basis_set , str ) : basis_set = { el : basis_set for el in elements } basis_set_option = basis_set_option return NwTask ( charge , spin_multiplicity , basis_set , basis_set_option = basis_set_option , title = title , theory = theory , operation = operation , theory_directives = theory_directives , alternate_directives = alternate_directives )
Very flexible arguments to support many types of potential setups.
        Users should use more friendly static methods unless they need the
        flexibility.

        Args:
            mol: Input molecule
            charge: Charge of the molecule. If None, charge on molecule is
                used. Defaults to None. This allows the input file to be set a
                charge independently from the molecule itself.
            spin_multiplicity: Spin multiplicity of molecule. Defaults to None,
                which means that the spin multiplicity is set to 1 if the
                molecule has no unpaired electrons and to 2 if there are
                unpaired electrons.
            basis_set: The basis set to be used as string or a dict. E.g.,
                {"C": "6-311++G**", "H": "6-31++G**"} or "6-31G". If string,
                same basis set is used for all elements.
            basis_set_option: cartesian (default) | spherical,
            title: Title for the task. Defaults to None, which means a title
                based on the theory and operation of the task is
                autogenerated.
            theory: The theory used for the task. Defaults to "dft".
            operation: The operation for the task. Defaults to "optimize".
            theory_directives: A dict of theory directives. For example,
                if you are running dft calculations, you may specify the
                exchange correlation functional using {"xc": "b3lyp"}.
            alternate_directives: A dict of alternate directives. For
                example, to perform cosmo calculations with DFT, you'd supply
                {'cosmo': "cosmo"}.