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Native code export for LAMMPS and Python/ASE #309

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Native code export for LAMMPS and Python/ASE #309

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1e88c69
Add LAMMPS export and benchmark infrastructure
jameskermode Jan 6, 2026
3535517
Add ETACE LAMMPS export tutorial and documentation
jameskermode Jan 6, 2026
a125118
Restore export-ci.yml workflow lost in rebase
jameskermode Jan 6, 2026
e56f712
Update export CI to test ETACE models, remove outdated ACEModel tests
jameskermode Jan 6, 2026
cb04425
Remove ACE registry from CI (ACEpotentials now in General)
jameskermode Jan 6, 2026
67fc49c
Fix export tests: use ETACE for multispecies, loosen tolerances to 1e-10
jameskermode Jan 6, 2026
a9f9ca6
Fix polynomial recurrence in ETACE export to match P4ML
jameskermode Jan 6, 2026
a470238
Add workflow_dispatch trigger to export-ci.yml
jameskermode Jan 6, 2026
b596da0
Mark juliac compilation step as optional in CI
jameskermode Jan 6, 2026
a784f26
Make library-dependent CI jobs conditional on juliac success
jameskermode Jan 6, 2026
b1f52d5
Add compact code generation for reduced export file size
jameskermode Jan 6, 2026
0372f90
Simplify export generator code: remove dead code and merge radial basis
jameskermode Jan 6, 2026
d256b3f
Extract species dispatch helper functions to reduce code duplication
jameskermode Jan 6, 2026
ded91b9
Split export_ace_model.jl into modular files for maintainability
jameskermode Jan 6, 2026
b5a77f4
Fix CI: documentation errors and make juliac compilation mandatory
jameskermode Jan 6, 2026
116a938
Use JuliaC.jl package instead of bundled juliac.jl script
jameskermode Jan 6, 2026
4d60bcc
Fix JuliaC.jl compilation workflow: add LinkRecipe step
jameskermode Jan 6, 2026
4f5cca0
Fix CI: use test_etace_model.jl for library compilation
jameskermode Jan 6, 2026
3d0c24b
Fix CI: use cpu_target='generic' for portable library compilation
jameskermode Jan 6, 2026
be76e6c
Relax energy conservation test thresholds for random CI model
jameskermode Jan 6, 2026
a99fcab
Relax MPI energy drift threshold for random CI model
jameskermode Jan 6, 2026
b172ab2
Fix docs: disable execution for ETACE LAMMPS tutorial
jameskermode Jan 6, 2026
b66f4e1
Fix docs: use documenter=false for ETACE LAMMPS tutorial
jameskermode Jan 6, 2026
bbbc315
Fix stable docs not building automatically (#320) (#321)
jameskermode Jan 6, 2026
88469d0
Fix ETACE tutorial heading formatting for Literate.jl
jameskermode Jan 6, 2026
cf0f20a
Remove deprecated(?) kwarg to export_ace_model
Alexsp32 Apr 22, 2026
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2 changes: 1 addition & 1 deletion .github/workflows/CI.yml
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Expand Up @@ -151,7 +151,7 @@ jobs:
- uses: julia-actions/julia-docdeploy@v1
env:
GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
# DOCUMENTER_KEY: ${{ secrets.DOCUMENTER_KEY }}
DOCUMENTER_KEY: ${{ secrets.DOCUMENTER_KEY }}
- run: |
julia --project=docs -e '
using Documenter: DocMeta, doctest
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