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Allowing SHAKE/RATTLE constraints on GPU simulation #175

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Allowing SHAKE/RATTLE constraints on GPU simulation #175

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Commits on Apr 17, 2024

  1. initial setup to allow GPU simulation with constraints 

    (this gpu path currently severely underperforms cpu)
    @Omar-Elrefaei
    Omar-Elrefaei committed Apr 17, 2024
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  2. add proper implementation for constraints on GPU 

    the core algorithms remains the same
the comments about "# Cannot parallelize this" was deemed to be about
parallelizing the computation of constraints inside a cluster not different clusters
    @Omar-Elrefaei
    Omar-Elrefaei committed Apr 17, 2024
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Commits on Apr 25, 2024

  1. Merge branch 'JuliaMolSim:master' into master

    @Omar-Elrefaei
    Omar-Elrefaei authored Apr 25, 2024
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