Adding LAMMPS backend #110
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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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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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I see, do you mind if we transfer it to |
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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. |
…in the pysages env
…kokkos cuda backend
…pt instead of reading from an input file
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I am looking forward to seeing this |
pabloferz
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Jun 1, 2023
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| args = "mydlext all dlext" | ||
| args=args.split() | ||
| # TODO: this still crashes | ||
| #sampler = lammps_dlext.FixDLExt(context, args) |
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| 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
pabloferz
reviewed
Jun 1, 2023
Co-authored-by: Pablo Zubieta <8410335+pabloferz@users.noreply.github.com>
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Closing in favor of #274. |
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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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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.