TST: Add more tests for the MD-ASA workflow

[BvB93]

No description provided.

[codecov]

Codecov Report

Merging #125 (44ab692) into master (9d9204a) will decrease coverage by 5.55%.
The diff coverage is n/a.

@@            Coverage Diff             @@
##           master     #125      +/-   ##
==========================================
- Coverage   53.65%   48.10%   -5.56%     
==========================================
  Files          36       36              
  Lines        2898     2898              
==========================================
- Hits         1555     1394     -161     
- Misses       1343     1504     +161     

Impacted Files	Coverage Δ
nanoCAT/bde/bde_workflow.py	14.70% <0.00%> (-69.86%)	⬇️
nanoCAT/bde/construct_xyn.py	16.49% <0.00%> (-63.92%)	⬇️
nanoCAT/bde/dissociate_xyn.py	86.08% <0.00%> (-1.74%)	⬇️

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