Inheritance diagram for qmworks.plams.interfaces.adfsuite.SCMJob:
Collaboration diagram for qmworks.plams.interfaces.adfsuite.SCMJob:
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
Abstract class gathering common mechanisms for jobs with all ADF Suite binaries.
Member Function Documentation
◆ check()
| def qmworks.plams.interfaces.adfsuite.SCMJob.check | ( | self | ) |
Check if ``termination status`` variable from ``General`` section of main KF file equals ``NORMAL TERMINATION``.
◆ get_input()
| def qmworks.plams.interfaces.adfsuite.SCMJob.get_input | ( | self | ) |
Transform all contents of ``setting.input`` branch into string with blocks, keys and values. On the highest level alphabetic order of iteration is modified: keys occuring in attribute ``_top`` are printed first. Automatic handling of ``molecule`` can be disabled with ``settings.ignore_molecule = True``.
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◆ get_runscript()
| def qmworks.plams.interfaces.adfsuite.SCMJob.get_runscript | ( | self | ) |
Generate a runscript. Returned string is of the form::
$ADFBIN/name [-n nproc] <jobname.in [>jobname.out]
``name`` is taken from the class attribute ``_command``. ``-n`` flag is added if ``settings.runscript.nproc`` exists. ``[>jobname.out]`` is used based on ``settings.runscript.stdout_redirect``.
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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
