Updated bench

[JensWehner]

updated benchmark script, added gpu support

[JensWehner]

@votca-bot format

[JensWehner]

@votca-bot changelog: updated benchmark

[JensWehner]

@votca-bot format

[codecov[bot]]

Codecov Report

Merging #714 (7e8f997) into master (00813b9) will decrease coverage by 5.9%. The diff coverage is 81.4%.

@@           Coverage Diff            @@
##           master    #714     +/-   ##
========================================
- Coverage    57.3%   51.3%   -6.0%     
========================================
  Files         313     292     -21     
  Lines       32394   27178   -5216     
========================================
- Hits        18568   13958   -4610     
+ Misses      13826   13220    -606     

Impacted Files	Coverage Δ
include/votca/xtp/bsecoupling.h	100.0% <ø> (ø)
include/votca/xtp/calculatorfactory.h	100.0% <ø> (+60.0%)	:arrow_up:
include/votca/xtp/chargecarrier.h	0.0% <0.0%> (ø)
include/votca/xtp/dftcoupling.h	100.0% <ø> (ø)
include/votca/xtp/energy_costfunction.h	0.0% <0.0%> (ø)
include/votca/xtp/esp2multipole.h	0.0% <0.0%> (ø)
include/votca/xtp/filterfactory.h	100.0% <ø> (ø)
include/votca/xtp/forces.h	0.0% <0.0%> (ø)
include/votca/xtp/geometry_optimization.h	0.0% <0.0%> (ø)
include/votca/xtp/gwbse.h	0.0% <0.0%> (ø)
... and 304 more

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[JensWehner]

@votca-bot format

[JensWehner]

@votca-bot format

[JensWehner]

@felipeZ could you review again. Thanks for the really helpful review