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[WIP] Add support for LAMMPS mliappy - #263

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srmnitc merged 15 commits into
ICAMS:mainfrom
Andrew-S-Rosen:patch-1
Jul 16, 2026
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[WIP] Add support for LAMMPS mliappy#263
srmnitc merged 15 commits into
ICAMS:mainfrom
Andrew-S-Rosen:patch-1

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@Andrew-S-Rosen

@Andrew-S-Rosen Andrew-S-Rosen commented Jul 15, 2026

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This PR closes #261. Waiting on pyiron/pylammpsmpi#476 and a new version of pylammpsmpi since it is a dependency. I have tested this PR manually.

@Andrew-S-Rosen Andrew-S-Rosen changed the title Add support for LAMMPS mliappy [WIP] Add support for LAMMPS mliappy Jul 15, 2026
@Andrew-S-Rosen Andrew-S-Rosen changed the title [WIP] Add support for LAMMPS mliappy [WIP] Add support for LAMMPS mliappy on GPU Jul 15, 2026
Restored copyright and licensing information at the top of the file.
@Andrew-S-Rosen Andrew-S-Rosen changed the title [WIP] Add support for LAMMPS mliappy on GPU [WIP] Add support for LAMMPS mliappy Jul 16, 2026
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srmnitc commented Jul 16, 2026

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@Andrew-S-Rosen thank you very much for fixing this!

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srmnitc merged commit 6565d40 into ICAMS:main Jul 16, 2026
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@Andrew-S-Rosen

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No problem! @srmnitc, whenever you have a moment, if you could mint a new release, that would be very helpful :) thanks again!

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Issue Interfacing Calphy with MLIPs

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