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

from .scmjob import SCMJob, SCMResults

__all__ = ['FCFJob', 'FCFResults']

class FCFResults(SCMResults):
    _kfext = '.t61'
    _rename_map = {'TAPE61':'$JN'+_kfext}

    def get_molecule(self, *args, **kwargs):
        raise PlamsError('FCFResults do not support get_molecule() method. You can get molecules from job1 or job2')

[docs]class FCFJob(SCMJob): """A class representing calculation of Franck-Condon factors using ``fcf`` program. Two new attributes are introduced: ``inputjob1`` and ``inputjob2``. They are used to supply KF files from previous runs to ``fcf`` program. 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 ``inputjob1`` or ``inputjob2`` is ``None``, no automatic handling occurs and user needs to manually supply paths to input jobs using proper keywords placed in ``myjob.settings.input`` (``STATES`` or ``STATE1`` and ``STATE2``). The resulting ``TAPE61`` file is renamed to ``jobname.t61``. """ _result_type = FCFResults _command = 'fcf' _top = ['states', 'state1', 'state2']
[docs] def __init__(self, inputjob1=None, inputjob2=None, **kwargs): SCMJob.__init__(self,**kwargs) self.inputjob1 = inputjob1 self.inputjob2 = inputjob2
[docs] def _serialize_mol(self): self.settings.input.state1 = self.inputjob1 self.settings.input.state2 = self.inputjob2
[docs] def _remove_mol(self): if 'state1' in self.settings.input: del self.settings.input.state1 if 'state2' in self.settings.input: del self.settings.input.state2