Complex harmonics + ACEbase evaluate-interface extension#235
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This was referenced Jun 14, 2026
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Part of decoupling the spherical-harmonics interface from Polynomials4ML
(P4ML): the standard
evaluate/evaluate_edinterface to sphericalharmonics should be available from
SpheriCart + ACEbasealone, with noP4ML dependency. Functionality moved here from P4ML's
src/sphericart.jl.Changes (Julia bindings)
src/complex.jl): newComplexSolidHarmonics/ComplexSphericalHarmonicstypes wrapping thereal bases, with
compute/compute!/compute_with_gradients[!]producingcomplex output via the standard real→complex (
±m) linear combination(ported from P4ML's
_convert_R2C!). AddsBase.lengthfor all fourharmonics types.
ext/ACEbaseExt.jl, trigger: ACEbase): providesevaluate/evaluate_ed/evaluate!/evaluate_ed!/natural_indicesfor all four harmonics types by forwarding to the native
computeAPI(GPU support inherited automatically from the existing
compute!methods).test/test_aceinterface.jl): complex-vs-reference,complex == R2C(real), ACEbase-interface ==
compute,natural_indices,and finite-difference gradients. No P4ML test dependency.
CI / test-infrastructure
.github/workflows/julia-tests.yml): runs thejulia/package test suite across Julia 1.10 / 1.11 / 1.12 onubuntu-latest, scoped to
julia/**so it doesn't run on pure C++/Python PRs.test/utils_gpu.jl,mechanism adapted from EquivariantTensors): replaces the previously
hard-coded
using CUDA, Metal, AMDGPU+ forcedgpu = MtlArrayintest_ka.jl. The system is probed without loading any GPU package, so aplain CI runner resolves to CPU (
dev = identity) and installs nothing;on a real GPU the matching backend (CUDA/Metal/AMDGPU/oneAPI) is installed
on demand into the sandboxed test env and the device KA tests run. Override
with
TEST_BACKEND. The GPU backends are no longer test dependencies.Non-breaking; version 0.2.3 → 0.2.4.
Verified locally:
Pkg.testgreen both withTEST_BACKEND=CPU(840 tests,device KA tests skipped) and auto-detected Metal on Apple Silicon (856 tests,
device KA tests run on the GPU).
Depends on ACEbase ≥ 0.4.7 (adds the
natural_indicesstub):ACEsuit/ACEbase.jl#10 (merged; awaiting registration). CI here will only
resolve once that is registered in General.
🤖 Generated with Claude Code