Source code for scm.plams.interfaces.thirdparty.orca

from ...core.basejob import SingleJob
from ...core.settings import Settings


[docs]class ORCAJob(SingleJob):
    """
    A class representing a single computational job with ORCA
    `Orca <https://orcaforum.cec.mpg.de>`
    """

[docs]    def get_input(self):
        """
        Transform all contents of ``input`` branch of  ``settings`` into string with blocks, subblocks, keys and values. The branch self.settings.input.main corresponds to the lines starting with the special character ! in the ORCA input.

        Orca *end* keyword is mandatory for only a subset of sections. For instance the following orca input shows the keywords *methods* and *basis* use of end::

            ! UKS B3LYP/G SV(P) SV/J TightSCF Direct Grid3 FinalGrid4
            %method SpecialGridAtoms 26
                    SpecialGridIntAcc 7
                    end
            %basis NewGTO 26 "CP(PPP)" end
                   NewAuxGTO 26 "TZV/J" end
                   end

        In order to specify when the *end* keyword must be used, the following syntax can be used::

            job = ORCAJob(molecule=Molecule(<Path/to/molecule>))
            job.settings.input.main = "UKS B3LYP/G SV(P) SV/J TightSCF Direct Grid3 FinalGrid4"
            job.settings.input.method.SpecialGridAtoms = 26
            job.settings.input.method.SpecialGridIntAcc = 7

            job.settings.input.basis.NewGTO._end = '26 "CP(PPP)"'
            job.settings.input.basis.NewAuxGTO._end = '26 "TZV/J"'

        """
        def get_end(s):
            if (not isinstance(s, Settings)) or ('_end' not in s):
                return s
            else:
                return '{} end'.format(s['_end'])

        def pretty_print_inner(s, indent):
            inp = ''
            for i, (key, value) in enumerate(s.items()):
                end = get_end(value)
                if i == 0:
                    inp += ' {} {}\n'.format(key, end)
                else:
                    inp += '{}{} {}\n'.format(indent, key, end)
            return inp

        def pretty_print_orca(s, indent=''):
            inp = ''
            if isinstance(s, Settings):
                for k, v in s.items():
                    if k == 'main':
                        inp += '! {}\n\n'.format(pretty_print_orca(v, indent))
                    else:
                        indent2 = (len(k) + 2) * ' '
                        if not isinstance(v, Settings):
                            block = pretty_print_orca(v)
                        else:
                            block = pretty_print_inner(v, indent2)
                        inp += '%{}{}{}end\n\n'.format(k, block, indent2)
            elif isinstance(s, list):
                for elem in s:
                    inp += '{}'.format(elem)
            else:
                inp += '{}'.format(s)
            return inp

        inp = pretty_print_orca(self.settings.input)
        inp_mol = self.print_molecule()

        return inp + inp_mol

[docs]    def print_molecule(self):
        """Print a molecule in the ORCA format."""
        mol = self.molecule
        if mol:
            if 'charge' in mol.properties and isinstance(mol.properties.charge, int):
                charge = mol.properties.charge
            else:
                charge = 0
            if 'multiplicity' in mol.properties and isinstance(mol.properties.multiplicity, int):
                multi = mol.properties.multiplicity
            else:
                multi = 1
            xyz = '\n'.join(at.str(symbol=True, space=11, decimal=5) for at in mol.atoms)
            return '* xyz {} {}\n{}\n*\n\n'.format(charge, multi, xyz)
        else:
            return ''

[docs]    def get_runscript(self):
        """Returned runscript is just one line:
        ``orca myinput.inp``
        """
        return 'orca {}'.format(self._filename('inp'))

[docs]    def check(self):
        """Look for the normal termination signal in the output."""
        s = self.results.grep_output("ORCA TERMINATED NORMALLY")
        return len(s) > 0