Feature release June 15 2023

Changes since the 28 March 2023 release:

• The LATTE package was removed as it is superseded by the MDI package which provides a more generic interface to couple to quantum codes (Steve Plimpton) PR #3716
• Updates to fix mdi/qm and fix mdi/qmmm to be compatible with quantum codes that do not support periodic boundaries (Taylor Banes, MolSSI) PR #3727
• Update COLVARS package to version 2023-05-01 (Giacomo Fiorin, NIH and Colvars developers) PR #3783
• Update bundled Kokkos library to version 3.7.2 (Stan Moore, SNL, and the Kokkos developers) PR #3806
• Add support for exchange communication for fixes to KOKKOS, this can provide significant speedups for certain simulations using GPUs (Stan Moore, SNL, based on work by Denis Taniguchi, Newcastle University) PR #1394
• Multiple performance optimization for KOKKOS package with GPUs (Stan Moore, SNL):
  • Add support for performing the spatial sorting of atoms on GPU devices, PR #3740
  • Fuse some Kokkos kernels to reduce launch latency for small systems, PR #3758
  • Compute atom map (including hash style) on GPU devices, PR #3769
• New pair styles lj/cut/sphere, lj/expand/sphere, and lepton/sphere which use the individual particle diameter from atom style sphere as a potential property instead of a per-type pair_coeff setting (Axel Kohlmeyer, Temple U) PR #3714
• New pair style aip/water/2dm for interfaces between water and 2d materials (Wengen Ouyang, Wuhan University), optimized versions by (Xiaohui Duan, Shandong University, and Ping Gao ,National Supercomputing Center in Wuxi) PR #3787
• New compute count/type command to efficiently count number of atoms or bonds of given types (Steve Plimpton) PR #3761
• New fix pimd/langevin for path-integral simulations using a Langevin thermostat (instead of a massive Nose-Hoover) (Yifan Li, Princeton) PR #3660
• Add support for setting and outputting vector style variables with a python-list-like format (Steve Plimpton) PR #3767
• Add support for fix adapt to pair style kim (global scale factor only) (Ilia Nikiforov, U of Minnesota) PR #3777
• Add support for bond and angle style contributions to compute stress/mop and compute stress/mop/profile (Evangelos Voyiatzis, NovaMechanics Ltd) PR #3792
• Add support for bond style forces to compute stress/cartesian (Lars Veldscholte, University of Twente) PR #3797
• Multiple bugfixes and enhancements for the INTEL package (Mike Brown, Intel) PR #3812
• Enhancements for PyLammps (Richard Berger, LANL) PR #3811
• Replace overzealous checks that lead to "Compute not current" errors with more forgiving checks. (Steve Plimpton) PR #3771
• Update of phonon tool (phana) with upstream version, add CMake support and include libraries (Axel Kohlmeyer, Temple U) PR #3762
• Update of the LAMMPS theme for the documentation to be compatible with Sphinx 6.x and 7.x (Richard Berger, LANL) PR #3747
• Reorganization and updates of the "Modifying and extending LAMMPS" section of the programmer's guide (Joel Clemmer, SNL), PR #3755
• Many small bug fixes, minor code improvements and refactoring, and coding style, build system, documentation, formatting updates (multiple authors) PR #3632, PR #3717, PR #3718, PR #3719, PR #3720, PR #3722, PR #3723, PR #3725, PR #3726, PR #3728, PR #3729, PR #3731, PR #3733, PR #3734, PR #3735, PR #3737, PR #3738, PR #3739, PR #3744, PR #3745, PR #3746, PR #3753, PR #3754, PR #3756, PR #3763, PR #3766, PR #3768, PR #3770, PR #3776, PR #3779, PR #3780, PR #3781, PR #3790, PR #3793, PR #3795, PR #3800, PR #3802, PR #3803, PR #3804, PR #3807, PR #3809, PR #3815, PR #3816, PR #3817

Backward compatibility notes:

• The LATTE package and fix latte command are no longer available