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