Native code export for LAMMPS and Python/ASE#309

Draft

jameskermode wants to merge 26 commits into

mainfrom

lammps-export

Commits on Jan 6, 2026

Add LAMMPS export and benchmark infrastructure

jameskermode
and
claude
committed
Add ETACE LAMMPS export tutorial and documentation

jameskermode
and
claude
committed
Restore export-ci.yml workflow lost in rebase

jameskermode
and
claude
committed
Update export CI to test ETACE models, remove outdated ACEModel tests

jameskermode
and
claude
committed
Remove ACE registry from CI (ACEpotentials now in General)
jameskermode
committed
Fix export tests: use ETACE for multispecies, loosen tolerances to 1e-10
jameskermode
committed
Fix polynomial recurrence in ETACE export to match P4ML

jameskermode
and
claude
committed
Add workflow_dispatch trigger to export-ci.yml

jameskermode
and
claude
committed
Mark juliac compilation step as optional in CI

jameskermode
and
claude
committed
Make library-dependent CI jobs conditional on juliac success

jameskermode
and
claude
committed
Add compact code generation for reduced export file size

jameskermode
and
claude
committed
Simplify export generator code: remove dead code and merge radial basis

jameskermode
and
claude
committed
Extract species dispatch helper functions to reduce code duplication

jameskermode
and
claude
committed
Split export_ace_model.jl into modular files for maintainability

jameskermode
and
claude
committed
Fix CI: documentation errors and make juliac compilation mandatory

jameskermode
and
claude
committed
Use JuliaC.jl package instead of bundled juliac.jl script

jameskermode
and
claude
committed
Fix JuliaC.jl compilation workflow: add LinkRecipe step

jameskermode
and
claude
committed
Fix CI: use test_etace_model.jl for library compilation

jameskermode
and
claude
committed
Fix CI: use cpu_target='generic' for portable library compilation

jameskermode
and
claude
committed
Relax energy conservation test thresholds for random CI model

jameskermode
and
claude
committed
Relax MPI energy drift threshold for random CI model

jameskermode
and
claude
committed
Fix docs: disable execution for ETACE LAMMPS tutorial

jameskermode
and
claude
committed
Fix docs: use documenter=false for ETACE LAMMPS tutorial

jameskermode
and
claude
committed

Commits on Apr 22, 2026

Fix stable docs not building automatically (#320) (#321)

authored and
Alexsp32
committed
Fix ETACE tutorial heading formatting for Literate.jl

authored and
Alexsp32
committed
Remove deprecated(?) kwarg to export_ace_model
Alexsp32
committed

Provide feedback

Saved searches

Use saved searches to filter your results more quickly

Native code export for LAMMPS and Python/ASE#309

Native code export for LAMMPS and Python/ASE#309
jameskermode wants to merge 26 commits into
mainfrom
lammps-export

Commits on Jan 6, 2026

Add LAMMPS export and benchmark infrastructure

Add ETACE LAMMPS export tutorial and documentation

Restore export-ci.yml workflow lost in rebase

Update export CI to test ETACE models, remove outdated ACEModel tests

Remove ACE registry from CI (ACEpotentials now in General)

Fix export tests: use ETACE for multispecies, loosen tolerances to 1e-10

Fix polynomial recurrence in ETACE export to match P4ML

Add workflow_dispatch trigger to export-ci.yml

Mark juliac compilation step as optional in CI

Make library-dependent CI jobs conditional on juliac success

Add compact code generation for reduced export file size

Simplify export generator code: remove dead code and merge radial basis

Extract species dispatch helper functions to reduce code duplication

Split export_ace_model.jl into modular files for maintainability

Fix CI: documentation errors and make juliac compilation mandatory

Use JuliaC.jl package instead of bundled juliac.jl script

Fix JuliaC.jl compilation workflow: add LinkRecipe step

Fix CI: use test_etace_model.jl for library compilation

Fix CI: use cpu_target='generic' for portable library compilation

Relax energy conservation test thresholds for random CI model

Relax MPI energy drift threshold for random CI model

Fix docs: disable execution for ETACE LAMMPS tutorial

Fix docs: use documenter=false for ETACE LAMMPS tutorial

Commits on Apr 22, 2026

Fix stable docs not building automatically (#320) (#321)

Fix ETACE tutorial heading formatting for Literate.jl

Remove deprecated(?) kwarg to export_ace_model