Simpler Workflow instantiation

[elinscott]

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

[codecov-commenter]

Codecov Report

Merging #158 (0b7064d) into master (ff0de12) will decrease coverage by 0.04%.
The diff coverage is 87.91%.

@@            Coverage Diff             @@
##           master     #158      +/-   ##
==========================================
- Coverage   77.43%   77.39%   -0.05%     
==========================================
  Files          62       62              
  Lines        5062     5110      +48     
==========================================
+ Hits         3920     3955      +35     
- Misses       1142     1155      +13     

Impacted Files	Coverage Δ
koopmans/utils/_io.py	62.17% <45.16%> (-3.57%)	⬇️
koopmans/workflows/_workflow.py	84.57% <95.19%> (+0.54%)	⬆️
koopmans/calculators/_utils.py	73.33% <100.00%> (ø)
koopmans/pseudopotentials.py	90.81% <100.00%> (ø)
koopmans/settings/_utils.py	83.24% <100.00%> (ø)
koopmans/utils/_misc.py	75.00% <100.00%> (ø)
koopmans/workflows/_convergence.py	69.91% <100.00%> (-0.53%)	⬇️
koopmans/workflows/_koopmans_dfpt.py	85.79% <100.00%> (ø)
koopmans/workflows/_koopmans_dscf.py	83.33% <100.00%> (+0.02%)	⬆️
koopmans/workflows/_singlepoint.py	86.88% <100.00%> (-0.62%)	⬇️
... and 1 more

---

Continue to review full report at Codecov.

Legend - Click here to learn more
Δ = absolute <relative> (impact), ø = not affected, ? = missing data
Powered by Codecov. Last update ff0de12...0b7064d. Read the comment docs.

[pep8-speaks-bot]

Hello @elinscott! Thanks for updating this PR.

There are currently no PEP 8 issues detected in this Pull Request. Cheers! 🍻

Comment last updated at 2022-07-14 08:24:15 UTC

[degennar]

I did not fully understand this story of fromparent, but as usual I guess it will become more clear next time that I will have to implement something. Thanks Edward!

[elinscott]

This closed #90 (but that issue was not tagged at the time)