Add highlighted button for running MD/GeomOpt

[PythonFZ]

[codecov-commenter]

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 51.72%. Comparing base (b00660b) to head (fa5c56f).

Additional details and impacted files

@@           Coverage Diff           @@
##             main     #463   +/-   ##
=======================================
  Coverage   51.72%   51.72%           
=======================================
  Files          27       27           
  Lines        3211     3211           
=======================================
  Hits         1661     1661           
  Misses       1550     1550           

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