from scm.plams.core.errors import PlamsError
from scm.plams.interfaces.adfsuite.scmjob import SCMJob, SCMResults, TSCMJobPath
from typing import Any, Optional
__all__ = ["DensfJob", "DensfResults"]
class DensfResults(SCMResults):
_kfext = ".t41"
_rename_map = {"TAPE41": "$JN" + _kfext}
def get_molecule(self, *args: Any, **kwargs: Any) -> None: # type: ignore[override]
raise PlamsError("DensfResults do not support get_molecule() method. You can get molecule from inputjob")
[docs]class DensfJob(SCMJob):
"""A class representing calculation of molecular properties on a grid using ``densf`` program.
A new attribute ``inputjob`` is introduced to supply KF file from previously run job. The value can either be a string with a path to KF file or an instance of any type of |SCMJob| or |SCMResults| (in this case the path to corresponding KF file will be extracted automatically). If the value of ``inputjob`` is ``None``, no automatic handling occurs and user needs to manually supply path to input job using ``INPUTFILE`` keyword placed in ``myjob.settings.input``.
The resulting ``TAPE41`` file is renamed to ``jobname.t41``.
"""
_result_type = DensfResults
_command = "densf"
_top = ["inputfile", "units"]
[docs] def __init__(self, inputjob: Optional[TSCMJobPath] = None, **kwargs: Any):
SCMJob.__init__(self, **kwargs)
self.inputjob = inputjob
[docs] def _serialize_mol(self) -> None:
self.settings.input.inputfile = self.inputjob
[docs] def _remove_mol(self) -> None:
if "inputfile" in self.settings.input:
del self.settings.input.inputfile
[docs] def check(self) -> bool:
try:
grep = self.results.grep_file("$JN.err", "NORMAL TERMINATION")
except:
return False
return len(grep) > 0
