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BUG: Fix various input parsing bugs related to the distributed jobs #393

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merged 8 commits into from
Oct 11, 2023

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BvB93
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@BvB93 BvB93 commented Oct 11, 2023

Most notably:

  • Ensure that functional_x and functional_c can actually be None (which is their default).
  • Fix the stride and multiplicity keys sneaking their way into distributed auto-generated input files. These keywords are already fully parsed and processed at this point, so they have no business being in the auto-generated input files.
  • Expand the test suite such that auto-generated input files (as created by distributed jobs) are validated.

@BvB93 BvB93 added the bug label Oct 11, 2023
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codecov bot commented Oct 11, 2023

Codecov Report

Merging #393 (5ef2d9a) into master (6751a21) will decrease coverage by 0.23%.
The diff coverage is 84.61%.

@@            Coverage Diff             @@
##           master     #393      +/-   ##
==========================================
- Coverage   83.91%   83.69%   -0.23%     
==========================================
  Files          28       28              
  Lines        2033     2042       +9     
  Branches      305      307       +2     
==========================================
+ Hits         1706     1709       +3     
- Misses        259      266       +7     
+ Partials       68       67       -1     
Files Coverage Δ
nanoqm/common.py 86.66% <100.00%> (ø)
nanoqm/schedule/components.py 80.88% <100.00%> (ø)
nanoqm/schedule/scheduleCP2K.py 90.00% <100.00%> (ø)
nanoqm/workflows/run_workflow.py 93.93% <100.00%> (ø)
nanoqm/workflows/schemas.py 96.42% <ø> (ø)
nanoqm/workflows/initialization.py 85.60% <80.00%> (+0.10%) ⬆️
nanoqm/workflows/input_validation.py 88.82% <66.66%> (+1.17%) ⬆️
nanoqm/workflows/distribute_jobs.py 89.05% <84.61%> (-5.53%) ⬇️

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@BvB93 BvB93 merged commit 0d4d5f7 into master Oct 11, 2023
@BvB93 BvB93 deleted the stride branch October 11, 2023 15:05
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