Adding LAMMPS computes for MACE descriptors and descriptor gradients. - #70

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Fraser-Birks wants to merge 22 commits into

wcwitt:mainfrom

Fraser-Birks:compute_descriptors

Commits on Feb 16, 2026

Commits on Feb 17, 2026

added compute for mace descriptor gradients
Fraser-Birks
committed
21b801d

Commits on Feb 23, 2026

added h1 to descriptor (matching get_descriptors() in python)
Fraser-Birks
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4d4db54
updated gradients to include H1 component
Fraser-Birks
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bd9b02a

Commits on Jul 24, 2026

Merge branch 'wcwitt:main' into compute_descriptors
Fraser-Birks
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d41d99e
Add compute_symmetrix_mace_atom/kk: device port of the macedesc compute

Fraser-Birks
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claude
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58f9f58
Merge branch 'compute_descriptors' of github.com:Fraser-Birks/symmetrix-public into compute_descriptors
Fraser-Birks
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4ab9330
Fix two build errors from the first Avon compile attempt

Fraser-Birks
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claude
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fc12660
Fix duplicate MACEKokkos definition and DualView layout assert

Fraser-Birks
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claude
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49aa6d7
Add compute_symmetrix_maced_atom/kk: device port of the Jacobian compute

Fraser-Birks
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claude
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f93cd6e
Add descriptor/Jacobian tests for the new Kokkos computes (not in CI)

Fraser-Birks
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claude
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73a1d2a
Fix Kokkos cmdargs in the new compute tests: request a GPU explicitly

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claude
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c5a2be6
Fix missing GPU request in test_pair_symmetrix_mace.py's kokkos cmdargs

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claude
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26d282e
Switch test_compute_symmetrix_mace.py to read_data, avoiding a known Kokkos/CUDA bug

Fraser-Birks
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claude
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8608a3f
Fix missing per-type masses after switching to read_data

Fraser-Birks
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claude
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4001b05
Shift atom positions to sit inside the periodic box, not on its edge

Fraser-Birks
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claude
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f15636b

Commits on Jul 29, 2026