votca / xtp

GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems

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Create GPU.yml #725

Closed JensWehner closed 3 years ago

github-actions[bot] commented 3 years ago

The Workflow run is cancelling this PR. It is an earlier duplicate of 1573486 run.

github-actions[bot] commented 3 years ago

The Workflow run is cancelling this PR. It is an earlier duplicate of 1573486 run.

JensWehner commented 3 years ago

@votca-bot changelog: added basis gpu runner and test to suite

codecov[bot] commented 3 years ago

Codecov Report

Merging #725 (2a66f0b) into master (9ad9e37) will not change coverage. The diff coverage is n/a.

@@          Coverage Diff           @@
##           master    #725   +/-   ##
======================================
  Coverage    51.7%   51.7%           
======================================
  Files         289     289           
  Lines       27048   27048           
======================================
  Hits        13984   13984           
  Misses      13064   13064

Continue to review full report at Codecov.

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JensWehner commented 3 years ago

@junghans concerning caching what do you think would be best? ccache or some GH Actions package?

JensWehner commented 3 years ago

On a related node, I would like to run this https://github.com/votca/xtp/blob/master/share/benchmark/xtp_benchmark.in afterwards, but I am not exactly sure how to source votca, should I put the script into cmake?

junghans commented 3 years ago

Also once we are done, we should squash all the commits first!