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Add stress, precision support, compute #43

Merged
merged 48 commits into from
Jun 5, 2024
Merged

Add stress, precision support, compute #43

merged 48 commits into from
Jun 5, 2024

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anjohan
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@anjohan anjohan commented May 29, 2024

Update main to remove the mess of stress/multicut/compute.

This includes:

  • Adding precision support (default is 3264).
  • Add support for cutoff matrix.
  • Add padding by 5% to the Kokkos version for more consistent performance, see fig. 5 of bio paper.
  • Adding stress support. Requires models to be built with StressForceOutput.
  • Adding the compute for custom output, both global and per-atom. Documented in README.

Unfortunately, linting happened for pair_allegro.cpp. I don't like the end result, but oh well.

@anjohan anjohan requested a review from Linux-cpp-lisp May 29, 2024 19:35
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anjohan and others added 4 commits May 30, 2024 11:26
Co-authored-by: Alby M. <1473644+Linux-cpp-lisp@users.noreply.github.com>
…also force C++17 because of insert_or_assign. Compiles but untested.
@Linux-cpp-lisp Linux-cpp-lisp merged commit 20538c9 into main Jun 5, 2024
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2 participants