ETACE Calculator Interface and Training Assembly#313

Merged

cortner merged 35 commits intoACEsuit:co/etbackfrom

jameskermode:jrk/etcalculators

Jan 5, 2026

Commits on Jan 5, 2026

Phase 1: ETACEPotential with AtomsCalculators interface

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Phase 2: SiteEnergyModel interface and StackedCalculator

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Refactor StackedCalculator to separate file

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Phase 5: Training assembly functions for ETACEPotential

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Optimize StackedCalculator with @generated functions

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Add benchmark scripts for ACE vs ETACE performance comparison

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Update plan with implementation progress and benchmark results

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Extend training assembly tests and add ACEfit integration

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Add ETModels to docs and ETACE silicon integration test

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Optimize energy_forces_virial_basis with pre-allocation

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Fix ETACE integration test: compare many-body only

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Refactor et_calculators.jl and stackedcalc.jl to reduce duplication

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Unify ETACEPotential as type alias for WrappedSiteCalculator

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Update development plan: unified architecture (remove E0Model)

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Refactor to unified WrappedSiteCalculator (Phase 6.1-6.3)

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Add convert2et_full and parameter copying utilities (Phase 6.4-6.5)

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Update tests for unified WrappedSiteCalculator (Phase 6.6)

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Fix ETOneBody.site_grads to return consistent interface

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Fix test suite issues: project activation and ETOneBody interface

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Fix ET ACE and ET Pair test failures

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Fix parameter paths in convert2et_full and add full model benchmark

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Improve memory efficiency in ETPairModel site_grads

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Update EquivariantTensors to 0.4.2 and improve ET pair memory efficiency

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Revert et_pair.jl to Zygote-based site_grads and fix et_ace.jl API

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Add GPU benchmark script and LuxCUDA test dependency

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Update development plan with completed status

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Add training assembly support for ETPairModel and ACEfit integration

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Add comprehensive tests for training assembly of ETPairPotential, ETOneBodyPotential, StackedCalculator

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Address PR #313 feedback: ET 0.4.3 compat and site_grads type stability

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update plan
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Address PR #313 review feedback and fix ETOneBody issues

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Add ETACE models tutorial example

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Add ETACE tutorial to documentation

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Add missing dependencies to docs/Project.toml

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Fix Literate.jl inline comment parsing in ETACE tutorial

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