Feature release 4 February 2025

Changes since the 19 November 2024 release:

• update of embedded Kokkos library to version 4.5.1 (Stan Moore, SNL and the Kokkos developers) PR #4413
• revert embedded fmtlib copy to version 10.2.1 and include changes that will simplify the transition from fmt::format to std::format
  (Axel Kohlmeyer and the fmtlib developers) PR #4426 and PR #4440
• update embedded LAPACK compatible linear algebra functions to state of LAPACK 3.12.1 (Axel Kohlmeyer, Temple U and the LAPACK developers) PR #4430
• new pair style dispersion/d3 to add D3 dispersion correction to DFT based ML potentials (Sonia Salomoni, Sorbonne and Arthur France-Lanord, CNRS) PR #4410
• new angle style mwlc for (meltable wormlike chains) (James D. Farrell, Chinese Academy of Sciences) PR #4433
• new fix style efield/lepton for more complex electric field calculations with custom expressions (Gabriel Alkuino, Syracuse University) PR #4241
• discourage use of PyLammps and move its useful features to the regular LAMMPS python module (e.g. for use with Jupyter) (Richard Berger LANL) PR #4369
• updates to RHEO and BPM packages (Joel Clemmer, SNL) PR #4366
• updates to fix imd to support the IMDv3 protocol and with it connect with MDAnalysis for on-the-fly processing (Lawson Woods, ASU and coworkers) PR #4431
• code path unification and optimizations for SNAP/KOKKOS (Evan Weinberg, NVIDIA) PR #4391
• add MDR contact model to granular pair style (William Zunker and Sachith Dunatunga, MIT; Dan Bolintineanu and Joel Clemmer, SNL) PR #4409
• add capability to use atom style variables to pair style hybrid/scaled (Aidan Thompson, SNL) PR #4435
• add Kokkos versions of bispectrum (SNAP) and Gaussian descriptors on a grid (Drew Rohskopf and Aidan Thompson, SNL, Lenz Fiedler, Helmholtz-Zentrum Dresden) PR #4401
• Improved error messages and using indicators for failed arguments, add URLs to additional explanations (Axel Kohlmeyer, Temple U and Joel Clemmer, SNL) PR #4453
• add example script for removing center of mass velocities from per-chunk stress compute. (Tyler Collins, San Diego Stat) PR #4405
• Warn about future C++17 standard and CMake 3.20 requirements and about packages or features that will become CMake-only or be removed entirely after the next stable release in Summer 2025 (Axel Kohlmeyer, Temple U) PR #4344
• Many small bug fixes, minor code improvements and refactoring, and updates for coding style, build system, documentation, and formatting (multiple authors): PR #4388, PR #4389, PR #4394, PR 4399, PR #4403, PR #4404, PR #4405, PR #4407, PR #4415, PR #4428, PR #4429, PR #4434, PR #4438, PR #4440, PR #4443, PR #4445, PR #4446, PR #4447, PR #4448, PR #4450, PR #4459, PR #4461

Backward compatibility notes:

• Those using older compilers that are not by default C++17 compatible will have to set -DLAMMPS_CXX11 in the machine makefile or when running CMake to bypass the check in lmptype.h
• When translating the manual after updating via git, it is necessary to re-initialize everything with "make clean-all"
• The new function utils::print() should be used instead of fmt::print()
• Backward compatibility with compute_modify extra and compute_modify dynamic was removed. Now using compute_modify extra/dof and compute_modify dynamic/dof is required.