Source code for scm.plams.interfaces.adfsuite.densf

from .scmjob import SCMJob, SCMResults

__all__ = ['DensfJob', 'DensfResults']


class DensfResults(SCMResults):
    _kfext = '.t41'
    _rename_map = {'TAPE41':'$JN'+_kfext}

    def get_molecule(self, *args, **kwargs):
        raise PlamsError('DensfResults do not support get_molecule() method. You can get molecule from inputjob')


[docs]class DensfJob(SCMJob):
    """A class representing calculation of molecular properties on a grid using ``densf`` program.

    A new attribute ``inputjob`` is introduced to supply KF file from previously run job. The value can either be a string with a path to KF file or an instance of any type of |SCMJob| or |SCMResults| (in this case the path to corresponding KF file will be extracted automatically). If the value of ``inputjob`` is ``None``, no automatic handling occurs and user needs to manually supply path to input job using ``INPUTFILE`` keyword placed in ``myjob.settings.input``.

    The resulting ``TAPE41`` file is renamed to ``jobname.t41``.
    """
    _result_type = DensfResults
    _command = 'densf'
    _top = ['inputfile', 'units']

[docs]    def __init__(self, inputjob=None, **kwargs):
        SCMJob.__init__(self, **kwargs)
        self.inputjob = inputjob

[docs]    def _serialize_mol(self):
        self.settings.input.inputfile = self.inputjob

[docs]    def _remove_mol(self):
        if 'inputfile' in self.settings.input:
            del self.settings.input.inputfile

[docs]    def check(self):
        try:
            grep = self.results.grep_file('$JN.err', 'NORMAL TERMINATION')
        except:
            return False
        return len(grep) > 0