scm.plams.interfaces.adfsuite.densf.的源代码。

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'] def __init__(self, inputjob=None, **kwargs): SCMJob.__init__(self, **kwargs) self.inputjob = inputjob def _serialize_mol(self): self.settings.input.inputfile = self.inputjob def _remove_mol(self): if 'inputfile' in self.settings.input: del self.settings.input.inputfile def check(self): try: grep = self.results.grep_file('$JN.err', 'NORMAL TERMINATION') except: return False return len(grep) > 0