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Simulation engine GPU + MPI testing #21

Merged
merged 29 commits into from
Dec 10, 2024
Merged

Simulation engine GPU + MPI testing #21

merged 29 commits into from
Dec 10, 2024

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ljwoods2
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@ljwoods2 ljwoods2 commented Oct 12, 2024

Changes made in this Pull Request:

  • Added instructions + script on validating gromacs compiled with CUDA on SOL
  • Created similar instructions + scripts for LAMMPS and NAMD

PR Checklist

  • Tests?
  • Docs?
  • CHANGELOG updated?
  • Issue raised/referenced?

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codecov bot commented Oct 27, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 60.93%. Comparing base (92953c6) to head (59998f4).
Report is 10 commits behind head on develop.

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@orbeckst
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orbeckst commented Dec 4, 2024

Is this PR still relevant or is it stale @ljwoods2 ?

@ljwoods2
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ljwoods2 commented Dec 5, 2024

@orbeckst Still relevant, though this will have some nasty merge conflicts. Still think build + test instructions for complex builds should be a part of this repo, though.

@amruthesht can you please format your files similarly to how @hcho38 and I did in the hpc_testing folder and move them?

@ljwoods2 ljwoods2 changed the title passing gromacs tests Simulation engine GPU + MPI testing Dec 9, 2024
@ljwoods2 ljwoods2 merged commit dd47bcc into develop Dec 10, 2024
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@ljwoods2 ljwoods2 deleted the gpu-tests branch December 10, 2024 23:43
@orbeckst
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nice work

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4 participants