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Adding LAMMPS backend #110

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ndtrung81
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@ndtrung81 ndtrung81 commented Feb 22, 2022

This PR is to add the LAMMPS backend for PySAGES. LAMMPS needs to be built as a python module and with a GPU-enabled accelerator package. For the moment, only the KOKKOS package supports access to per-atom arrays on the device.

InnocentBug and others added 3 commits February 22, 2022 10:06
Co-authored-by: ricalessandri <ric.alessandri@gmail.com>
Co-authored-by: Pablo Zubieta <8410335+pabloferz@users.noreply.github.com>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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pabloferz commented Feb 22, 2022

Thanks for looking into this. I created https://github.com/SSAGESLabs/lammps-dlext for setting up the DLExt plugin there.

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@pabloferz I happened to create my own repo: https://github.com/ndtrung81/lammps-dlext

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pabloferz commented Feb 22, 2022

I see, do you mind if we transfer it to SSAGESLabs? Either we can just transfer it and remove the one I created or you could create pull requests over the new one.

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@pabloferz Let me first get it to a functional state with the LAMMPS backend PR, and then create PRs to the one under PySAGES.

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I am looking forward to seeing this

Comment on lines +69 to +72
args = "mydlext all dlext"
args=args.split()
# TODO: this still crashes
#sampler = lammps_dlext.FixDLExt(context, args)
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Suggested change
args = "mydlext all dlext"
args=args.split()
# TODO: this still crashes
#sampler = lammps_dlext.FixDLExt(context, args)
args = "1 all dlext".split()
sampler = lammps_dlext.FixDLExt(context, args)

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This should hopefully work with the latest changes in SSAGESLabs/lammps-dlext#1

@ndtrung81 ndtrung81 self-assigned this Jun 27, 2023
Co-authored-by: Pablo Zubieta <8410335+pabloferz@users.noreply.github.com>
@pabloferz pabloferz mentioned this pull request Aug 1, 2023
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Closing in favor of #274.

@pabloferz pabloferz closed this Aug 1, 2023
trunk-io bot pushed a commit that referenced this pull request Aug 3, 2023
Supersedes #110.

TODO:

 - [x] Add examples

In a separate follow up PR, we should integrate LAMMPS testing to our CI.
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4 participants