Inheritance diagram for qmworks.plams.interfaces.cp2k.Cp2kJob:
Collaboration diagram for qmworks.plams.interfaces.cp2k.Cp2kJob:
Public Member Functions | |
| 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) |
Additional Inherited Members | |
| 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 a single computational job with `CP2K <https://www.cp2k.org/>`
Member Function Documentation
◆ check()
| def qmworks.plams.interfaces.cp2k.Cp2kJob.check | ( | self | ) |
Look for the normal termination signal in Cp2k output
◆ get_input()
| def qmworks.plams.interfaces.cp2k.Cp2kJob.get_input | ( | self | ) |
Transform all contents of ``input`` branch of ``settings`` into string with blocks, subblocks, keys and values.
◆ get_runscript()
| def qmworks.plams.interfaces.cp2k.Cp2kJob.get_runscript | ( | self | ) |
Run parallel version of Cp2k using srun.
Here is the call graph for this function:
The documentation for this class was generated from the following file:
- /home/docs/checkouts/readthedocs.org/user_builds/pyfragdocument/checkouts/latest/qmworks/plams/interfaces/cp2k.py
