TST: Add more tests for the BDE workflow

[BvB93]

No description provided.

[codecov]

Codecov Report

Merging #112 (6d31379) into master (7c3b442) will increase coverage by 9.85%.
The diff coverage is 71.42%.

@@            Coverage Diff             @@
##           master     #112      +/-   ##
==========================================
+ Coverage   41.64%   51.50%   +9.85%     
==========================================
  Files          35       35              
  Lines        2778     2798      +20     
==========================================
+ Hits         1157     1441     +284     
+ Misses       1621     1357     -264     

Impacted Files	Coverage Δ
nanoCAT/bde/construct_xyn.py	80.41% <50.00%> (+63.20%)	⬆️
nanoCAT/bde/bde_workflow.py	62.50% <80.00%> (+47.11%)	⬆️
nanoCAT/ff/match_job.py	31.19% <0.00%> (+0.63%)	⬆️
nanoCAT/bde/dissociate_xyn.py	86.52% <0.00%> (+0.68%)	⬆️
nanoCAT/asa/asa_frag.py	16.66% <0.00%> (+16.66%)	⬆️
nanoCAT/asa/asa.py	17.43% <0.00%> (+17.43%)	⬆️
nanoCAT/ligand_solvation.py	17.55% <0.00%> (+17.55%)	⬆️
nanoCAT/asa/md_asa.py	20.00% <0.00%> (+20.00%)	⬆️
nanoCAT/asa/energy_gatherer.py	33.18% <0.00%> (+33.18%)	⬆️
... 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 c409d21...6d31379. Read the comment docs.