Inheritance diagram for qmworks.plams.interfaces.adfsuite.DensfJob:
Collaboration diagram for qmworks.plams.interfaces.adfsuite.DensfJob:
Public Member Functions | |
| def | __init__ (self, inputjob=None, kwargs) |
| def | check (self) |
 Public Member Functions inherited from qmworks.plams.interfaces.adfsuite.SCMJob | |
| def | get_input (self) |
| def | get_runscript (self) |
| def | check (self) |
| Public Member Functions inherited from qmworks.plams.core.basejob.SingleJob | |
| def | __init__ (self, molecule=None, kwargs) |
| def | get_input (self) |
| def | get_runscript (self) |
| def | hash (self) |
| Public Member Functions inherited from qmworks.plams.core.basejob.Job | |
| def | __init__ (self, name='plamsjob', settings=None, depend=None) |
| def | __getstate__ (self) |
| def | run (self, jobrunner=None, jobmanager=None, kwargs) |
| def | pickle (self, filename=None) |
| def | check (self) |
| def | hash (self) |
| def | prerun (self) |
| def | postrun (self) |
Public Attributes | |
| inputjob | |
| Public Attributes inherited from qmworks.plams.core.basejob.SingleJob | |
| molecule | |
| status | |
| Public Attributes inherited from qmworks.plams.core.basejob.Job | |
| status | |
| results | |
| name | |
| path | |
| jobmanager | |
| parent | |
| settings | |
| default_settings | |
| depend | |
Detailed Description
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``.
The documentation for this class was generated from the following file:
- /home/docs/checkouts/readthedocs.org/user_builds/pyfragdocument/checkouts/latest/qmworks/plams/interfaces/adfsuite.py
