Temporary directory autoremoval

[elinscott]

This PR adds the option keep_tmpdirs to the workflow block. If set to False, then the workflow, once finished, will delete all the outdirs from the calculations it performed. keep_tmpdirs is True by default.

This PR also changes the default value of from_scratch from False to True, because I think this is better choice for the default.

Unrelatedly, this PR also moves some old test routines from koopmans/ into tests/, which means they are now run as part of the test suite.

[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 2022-06-23 16:02:38 UTC

[codecov-commenter]

Codecov Report

Merging #148 (3d17488) into master (cbba3b3) will increase coverage by 6.67%.
The diff coverage is 100.00%.

@@            Coverage Diff             @@
##           master     #148      +/-   ##
==========================================
+ Coverage   70.70%   77.38%   +6.67%     
==========================================
  Files          70       62       -8     
  Lines        5500     5037     -463     
==========================================
+ Hits         3889     3898       +9     
+ Misses       1611     1139     -472     

Impacted Files	Coverage Δ
koopmans/qei_to_json.py	92.30% <ø> (ø)
koopmans/settings/_workflow.py	92.59% <ø> (ø)
koopmans/utils/_os.py	76.56% <100.00%> (ø)
koopmans/workflows/_workflow.py	84.19% <100.00%> (+20.72%)	⬆️
koopmans/testing/_check.py
koopmans/testing/__init__.py
koopmans/testing/_utils.py
koopmans/testing/_mock.py
koopmans/testing/_stumble.py
koopmans/testing/_generate_benchmarks.py
... and 12 more

---

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[nscolonna]

Thanks just tested in a couple of cases and it's all good for me!