Inheritance diagram for qmworks.plams.core.basejob.SingleJob:
Collaboration diagram for qmworks.plams.core.basejob.SingleJob:
Public Member Functions | |
| 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 | |
| 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 representing a job consisting of a single execution of some external binary (or arbitrary shell script in general).
In addition to constructor arguments and attributes defined by |Job|, the constructor of this class accepts the keyword argument ``molecule`` that should be a |Molecule| instance.
Class attribute ``_filenames`` defines default names for input, output, runscript and error files. If you wish to override this attribute it should be a dictionary with string keys ``'inp'``, ``'out'``, ``'run'``, ``'err'``. The value for each key should be a string describing corresponding file's name. Shortcut ``$JN`` can be used for job's name. The default value is defined in the following way::
>>> _filenames = {'inp':'$JN.in', 'run':'$JN.run', 'out':'$JN.out', 'err': '$JN.err'}
This class defines no new methods that could be directly called in your script. Methods that can and should be overridden are :meth:`~SingleJob.get_input` and :meth:`~SingleJob.get_runscript`. Member Function Documentation
◆ get_input()
| def qmworks.plams.core.basejob.SingleJob.get_input | ( | self | ) |
Generate the input file. Abstract method. This method should return a single string with full content of the input file. It should process information stored in ``input`` branch of job's settings and in ``molecule`` attribute.
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◆ get_runscript()
| def qmworks.plams.core.basejob.SingleJob.get_runscript | ( | self | ) |
Generate runscript. Abstract method.
This method should return a single string with runscript contents. It can process information stored in ``runscript`` branch of job's settings. In general the full runscript has the following form::
[first line defined by job.settings.runscript.shebang]
[contents of job.settings.runscript.pre, if any]
[value returned by get_runscript()]
[contents of job.settings.runscript.post, if any]
When overridden, this method should pay attention to ``.runscript.stdout_redirect`` key in job's ``settings``.
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◆ hash()
| def qmworks.plams.core.basejob.SingleJob.hash | ( | self | ) |
Calculate unique hash of this instance.
The behavior of this method is adjusted by the value of ``hashing`` key in |JobManager| settings. If no |JobManager| is yet associated with this job, default setting from ``config.jobmanager.hashing`` is used.
Currently supported values for ``hashing`` are:
* ``False`` or ``None`` -- returns ``None`` and disables |RPM|.
* ``input`` -- returns SHA256 hash of the input file.
* ``runscript`` -- returns SHA256 hash of the runscript.
* ``input+runscript`` -- returns SHA256 hash of the concatenation of input and runscript.
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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/core/basejob.py
