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Custom cuda and metal kernels for system validation#274

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Luthaf merged 5 commits into
metatensor:metatomic-corefrom
Luthaf:kernels
Jul 16, 2026
Merged

Custom cuda and metal kernels for system validation#274
Luthaf merged 5 commits into
metatensor:metatomic-corefrom
Luthaf:kernels

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@Luthaf

@Luthaf Luthaf commented Jun 30, 2026

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Add custom cuda and metal kernels for system validation. The intention is to add more kernels for unit conversion & any other work that needs to be done inside mta_execute_model.

No tests other than making sure the code compile for now, they will be added once we have Python bindings.

Contributor (creator of pull-request) checklist

  • Tests updated (for new features and bugfixes)?
  • Documentation updated (for new features)?
  • Issue referenced (for PRs that solve an issue)?

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  • CHANGELOG updated with public API or any other important changes?

@Luthaf
Luthaf requested a review from RMeli June 30, 2026 09:19
@Luthaf
Luthaf force-pushed the kernels branch 3 times, most recently from c2584f3 to 607c96a Compare July 8, 2026 13:10
Comment thread metatomic-core/src/kernels/cpu.rs
Comment thread metatomic-core/cmake/metatomic-config.in.cmake
Comment thread metatomic-core/Cargo.toml
Comment thread metatomic-core/src/kernels/cpu.rs Outdated
Comment thread metatomic-core/src/kernels/cuda.rs Outdated
Comment thread metatomic-core/src/kernels/cuda_kernels.cu Outdated
Comment thread metatomic-core/src/kernels/mod.rs Outdated
Comment thread metatomic-core/src/kernels/mod.rs
@Luthaf
Luthaf force-pushed the kernels branch 3 times, most recently from 7d61507 to d25d254 Compare July 10, 2026 13:23
@Luthaf
Luthaf requested a review from RMeli July 10, 2026 14:54

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A few final comments, but probably missed some other things without tests... We can revisit once the Python bindings are available.

Comment thread metatomic-core/src/kernels/cuda.rs
Comment thread metatomic-core/src/kernels/metal.rs Outdated
Comment thread metatomic-core/src/kernels/metal.rs Outdated
@Luthaf
Luthaf force-pushed the kernels branch 2 times, most recently from a5d421d to 6fb28ae Compare July 15, 2026 09:20
Luthaf added 5 commits July 16, 2026 15:00
This way we don't have to keep uploading small values to the
device over and over again
We create virtualenvs inside target/tmp, and these get corrupted
by the caching setup
@Luthaf
Luthaf merged commit 92913de into metatensor:metatomic-core Jul 16, 2026
74 checks passed
@Luthaf
Luthaf deleted the kernels branch July 16, 2026 15:45
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2 participants