TST: Add CP2K 9.1 tests

[BvB93]

Add tests for the CP2K 9.1 release: https://www.cp2k.org/version_history

[codecov]

Codecov Report

Merging #277 (61c8b55) into master (5ae8960) will not change coverage.
The diff coverage is n/a.

@@           Coverage Diff           @@
##           master     #277   +/-   ##
=======================================
  Coverage   82.02%   82.02%           
=======================================
  Files          41       41           
  Lines        2131     2131           
  Branches      353      353           
=======================================
  Hits         1748     1748           
  Misses        299      299           
  Partials       84       84           

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