Add documentation of the python Workflow classes to the docs using autodoc #147

elinscott · 2022-05-31T17:31:49Z

See here for details of the autodoc extension.

Will require us to tidy up the docstrings of these classes

### Workflow instantiation Makes the creation of `Workflow` objects more flexible by accepting `kwargs` that can be workflow/calculator/plotting parameters e.g. ``` wf = SinglepointWorkflow(atoms, functional='ki', ecutwfc=40.0) ``` whereas previously this would have to be ``` wf = SinglepointWorkflow(atoms, parameters={'functional': 'ki}, master_calc_params={'kcp': {'ecutwfc': 40.0}, 'pw': {'ecutwfc': 40}}) ``` Closes #145 ### Changes to running subworkflows This PR also introduces the `@classmethod` `fromparent` to the `Workflow` class and deprecated `Workflow.wf_kwargs` and `Workflow.run_subworkflow()`. Previously to create and run a subworkflow one had to do something like ``` subwf = Workflow(**self.kwargs) self.run_subworkflow(subwf) ``` but instead now we do ``` subwf = Workflow.fromparent(self) subwf.run() ``` which is cleaner and more pythonic ### Documentation Added the docstrings of the `Workflow` class to the docs module using `autodoc` and `numpydoc`. This starts to address (but does not fully resolve) #147

elinscott added the documentation Improvements or additions to documentation label May 31, 2022

elinscott self-assigned this May 31, 2022

elinscott mentioned this issue Jul 13, 2022

Simpler Workflow instantiation #158

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Add documentation of the python Workflow classes to the docs using autodoc #147

Add documentation of the python Workflow classes to the docs using autodoc #147

elinscott commented May 31, 2022

Add documentation of the python Workflow classes to the docs using autodoc #147

Add documentation of the python Workflow classes to the docs using autodoc #147

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elinscott commented May 31, 2022