Feature release 7 February 2024

Changes since the 21 November 2023 release:

• New compute pace command for evaluating ACE descriptors which functions similar to compute snap (James Goff, Drew Rohskopf, Aidan Thompson SNL) PR #3869
• New "ternary()" function for variables (Steve Plimpton) PR #3987
• Add support for direct references to variable functions for custom properties introduced with fix properties/atom (Steve Plimpton) PR #3990
• New compute to identify under-coordinated particles (rattlers) and a new fix to measure the nonaffine displacement of particles (Joel Clemmer, SNL) PR #3858
• New compute reaxff/atom to get access to local bond information for ReaxFF (Richard Berger, LANL) PR #3938
• Add feature to compute sna/atom to use a fixed number of neighbors, and a new compute slcsa/atom for supervised learning structural analysis, (Paul Lafourcade, CEA) PR #3996
• add ZBL core-repulsion to ML-PACE, automatic conversion of supported potential file formats (Yury Lysogorskiy, RUB) PR #3985
• Several new pair styles for the GPU package including coul/long/slater/gpu (Trung Nguyen, U Chicago) PR #4009
• Add KOKKOS package versions of fix temp/rescale and fix temp/berendsen (Stan Moore, SNL) PR #4012
• Add KOKKOS package versions of pair style lj/charmmfsw/coul/long and dihedral style charmmfsw, (Mitch Murphy) PR #4030
• Add support for heFFTe library to do FFTs (Miroslav Stoyanov, ORNL) PR #3963
• Decouple defines for the FFT libraries for regular and KOKKOS 3d-FFT support, add displaying FFT information with info and lmp -h (Nick Hagerty, ORNL and Axel Kohlmeyer, Temple U) PR #4007
• Updates for multiple INTERLAYER potential files and bugfixes for a couple of pair styles (Wengen Ouyang, Wuhan University) PR #4025 and PR #4029
• Update of the bundled linear algebra library to the state of LAPACK 3.12.0 (Axel Kohlmeyer, Temple U) PR #3992
• Update of the bundled fmtlib sources to version 10.2.1 (Axel Kohlmeyer, Temple U) PR #4042
• Update the bundled Kokkos library to version 4.2.0 (Stan Moore, SNL, and the Kokkos developers) PR #3983
• ML-PACE pair style optimizations for KOKKOS with GPUs (Stan Moore, SNL) PR #4031
• Use C++ templating to reduce the number of NPair and NStencil classes and improve code re-use (Joel Clemmer, SNL) PR #3430
• Add Born matrix support to more potentials & inclusion of angle and dihedral contribution to compuite stress/mop and stress/mop/profile (Evangelos Voyiatzis, NovaMechanics Ltd.) PR #3833
• HowTo tutorial for using Moltemplate (Otello Roscioni, MaterialX Ltd), PR #4002
• Add support for a "Dipoles" section to molecule files (Axel Kohlmeyer, Temple U) PR #4046
• Add fix numdiff based tests to the force style testers in the unittest tree (Axel Kohlmeyer, Temple U) PR #4041
• Many small bug fixes, minor code improvements and refactoring, and updates for coding style, build system, documentation, and formatting (multiple authors) PR #3905, PR #3962, PR #3988, PR #3993, PR #3997, PR #3998, PR #4000, PR #4001, PR #4003, PR #4004, PR #4005, PR #4006, PR #4011, PR #4015, PR #4018, PR #4021, PR #4022, PR #4023, PR #4034, PR #4036, PR #4037, PR #4039, PR #4040, PR #4047, PR #4048, PR #4051, PR #4054, PR #4058, PR #4062, PR #4063, PR #4067, PR #4070, PR #4072

Backward compatibility notes:

• The "reax/c" alias to provide backward compatibility for "reaxff" commands and keywords has been (finally) removed. Now using "reaxff" is required.
• The format of binary restart files has changed in an incompatible way for cases where bond style lepton or angle style lepton are used.