BUG: Fix the frequency analysis component of the BDE being incompatible with custom CP2K settings

[BvB93]

No description provided.

[codecov]

Codecov Report

Merging #114 (c6c4425) into master (305c822) will increase coverage by 0.33%.
The diff coverage is 50.00%.

@@            Coverage Diff             @@
##           master     #114      +/-   ##
==========================================
+ Coverage   51.51%   51.85%   +0.33%     
==========================================
  Files          35       35              
  Lines        2803     2806       +3     
==========================================
+ Hits         1444     1455      +11     
+ Misses       1359     1351       -8     

Impacted Files	Coverage Δ
nanoCAT/bde/bde_workflow.py	84.55% <50.00%> (+22.15%)	⬆️
nanoCAT/recipes/fast_sigma.py	38.83% <0.00%> (-7.77%)	⬇️
nanoCAT/bde/dissociate_xyn.py	87.82% <0.00%> (+1.30%)	⬆️

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