Issues

• Large .yace file for LAMMPS software

  ACEsuit/ACEpotentials.jl#325 · Filter by author artetom opened on Jun 27, 2026
  2

• Error computation is serial

  ACEsuit/ACEpotentials.jl#324 · Filter by author cortner opened on Jun 6, 2026

• Implement Scheduler for Multiple System Evaluations

  ACEsuit/ACEpotentials.jl#322 · Filter by author cortner opened on Jan 10, 2026

• Move virial computation (_compute_virial) to EquivariantTensors atoms extension

  enhancement
  ACEsuit/ACEpotentials.jl#319 · Filter by author jameskermode opened on Jan 5, 2026
  1

• WrappedSiteCalculator: Consider type stability and GPU memory barriers

  enhancement
  ACEsuit/ACEpotentials.jl#318 · Filter by author jameskermode opened on Jan 5, 2026

• Development Priorities

  ACEsuit/ACEpotentials.jl#314 · Filter by author cortner opened on Dec 23, 2025

• Predicting and Fitting with Hessians

  ACEsuit/ACEpotentials.jl#310 · Filter by author cortner opened on Dec 9, 2025
  1

• Regression Tests - Error Variations

  ACEsuit/ACEpotentials.jl#302 · Filter by author cortner opened on Oct 1, 2025

• Replace RepLieGrps and EM with EquivariantTensors

  ACEsuit/ACEpotentials.jl#292 · Filter by author cortner opened on May 9, 2025

• Allow general Vref throughout codebase

  ACEsuit/ACEpotentials.jl#268 · Filter by author cortner opened on Sep 20, 2024

• Re-export often-used symbols

  ACEsuit/ACEpotentials.jl#266 · Filter by author cortner opened on Sep 19, 2024
  5

• Constructing larger models (> 1000 basis functions) is very slow

  ACEsuit/ACEpotentials.jl#260 · Filter by author cortner opened on Sep 14, 2024
  1

• linear_errors should be parallelized

  ACEsuit/ACEpotentials.jl#259 · Filter by author cortner opened on Sep 14, 2024

• Application of Prior is Inconsistent

  ACEsuit/ACEpotentials.jl#250 · Filter by author cortner opened on Sep 12, 2024
  2

• Should Model Parameters be Unitful?

  ACEsuit/ACEpotentials.jl#239 · Filter by author cortner opened on Sep 8, 2024
  1

• Add TRACE Variants

  ACEsuit/ACEpotentials.jl#230 · Filter by author cortner opened on Aug 26, 2024

• Purify 2B in new kernels

  ACEsuit/ACEpotentials.jl#228 · Filter by author cortner opened on Aug 23, 2024
  5

• More graceful treatment of configs without energy labels

  ACEsuit/ACEpotentials.jl#220 · Filter by author wcwitt opened on Aug 9, 2024
  1

• Better functions for defining rin0cuts in new ACE model

  ACEsuit/ACEpotentials.jl#201 · Filter by author CheukHinHoJerry opened on Jun 2, 2024
  1

• Roadmap New ACE Models

  ACEsuit/ACEpotentials.jl#196 · Filter by author cortner opened on May 22, 2024
  14

• Document cutoff for pair interaction

  ACEsuit/ACEpotentials.jl#191 · Filter by author YuanbinLiu opened on Apr 3, 2024
  7

• Setup TagBot

  ACEsuit/ACEpotentials.jl#170 · Filter by author cortner opened on Aug 30, 2023
  1

• LSQ Rows info

  ACEsuit/ACEpotentials.jl#141 · Filter by author cortner opened on Jul 19, 2023
  3

• ase calculator for ACE1pack potentials

  ACEsuit/ACEpotentials.jl#135 · Filter by author jmargraf opened on Jun 26, 2023
  10

• Missing Eref

  ACEsuit/ACEpotentials.jl#122 · Filter by author cortner opened on May 3, 2023
  1