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passing gromacs tests #21

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passing gromacs tests #21

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Commits on Oct 12, 2024

  1. passing gromacs tests

    @ljwoods2
    ljwoods2 committed Oct 12, 2024
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  2. update test files with reprod

    @ljwoods2
    ljwoods2 committed Oct 12, 2024
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  3. Merge branch 'develop' into gpu-tests

    @ljwoods2
    ljwoods2 committed Oct 12, 2024
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Commits on Oct 13, 2024

  1. lammps gpu/async/mpi, moving files

    @ljwoods2
    ljwoods2 committed Oct 13, 2024
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  2. gromacs mpi setup

    @ljwoods2
    ljwoods2 committed Oct 13, 2024
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Commits on Oct 14, 2024

  1. gmx mpi

    @ljwoods2
    ljwoods2 committed Oct 14, 2024
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Commits on Oct 16, 2024

  1. Merge branch 'develop' into gpu-tests

    @ljwoods2
    ljwoods2 committed Oct 16, 2024
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  2. add dt assertion

    @ljwoods2
    ljwoods2 committed Oct 16, 2024
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Commits on Oct 21, 2024

  1. Merge branch 'develop' into gpu-tests

    hcho38 committed Oct 21, 2024
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  2. added mdp file for GROMACS testing

    hcho38 committed Oct 21, 2024
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Commits on Oct 27, 2024

  1. new tests

    @ljwoods2
    ljwoods2 committed Oct 27, 2024
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  2. updating lammps hpc tests

    @ljwoods2
    ljwoods2 committed Oct 27, 2024
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  3. lammps tests

    @ljwoods2
    ljwoods2 committed Oct 27, 2024
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  4. starting frame arg

    @ljwoods2
    ljwoods2 committed Oct 27, 2024
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Commits on Oct 28, 2024

  1. Update gromacs.md 

    added commands for compiling
    @hcho38
    hcho38 authored Oct 28, 2024
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Commits on Oct 30, 2024

  1. Update gromacs.md 

    updated commands for in-situ testing on one node and multiple nodes
    @hcho38
    hcho38 authored Oct 30, 2024
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  2. Update gromacs.md

    @hcho38
    hcho38 authored Oct 30, 2024
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  3. Update lammps.md

    @ljwoods2
    ljwoods2 authored Oct 30, 2024
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  4. Update test_manual.py

    @ljwoods2
    ljwoods2 authored Oct 30, 2024
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Commits on Nov 4, 2024

  1. sol namd mpi tests - not working

    @amruthesht
    amruthesht committed Nov 4, 2024
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