from scm.plams.core.errors import PlamsError
from scm.plams.interfaces.adfsuite.scmjob import SCMJob, SCMResults, TSCMJobPath
from typing import Optional, Any
__all__ = ["FCFJob", "FCFResults"]
class FCFResults(SCMResults):
_kfext = ".t61"
_rename_map = {"TAPE61": "$JN" + _kfext}
def get_molecule(self, *args: Any, **kwargs: Any) -> None: # type: ignore[override]
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: Optional[TSCMJobPath] = None,
inputjob2: Optional[TSCMJobPath] = None,
**kwargs: Any,
):
SCMJob.__init__(self, **kwargs)
self.inputjob1 = inputjob1
self.inputjob2 = inputjob2
[docs] def _serialize_mol(self) -> None:
self.settings.input.state1 = self.inputjob1
self.settings.input.state2 = self.inputjob2
[docs] def _remove_mol(self) -> None:
if "state1" in self.settings.input:
del self.settings.input.state1
if "state2" in self.settings.input:
del self.settings.input.state2
