Stable release 29 August 2024

Below is a list of major changes since the last stable release 2 August 2023

This stable release adds about 3800 commits since the previous stable release. This includes many contributions from beyond the core LAMMPS developers, but also continues the internal refactoring of the code base to make it more consistent and reliable yet also take more advantage of C++ features where they help to simplify the code and easier to modify, maintain, and contribute to.
Since the last stable release the LAMMPS core team has grown, so there are now more eyes and hands taking care of LAMMPS.

General Changes

• Continued refactoring of the core LAMMPS code and many packages to increase code reuse, simplify new additions, improve consistency, and benefit from C++11 features. Several convenience functions and classes were added in the process.
• Continued improving of error message to be more specific and provide more hints about what went wrong.
• Enhancements and extensions of the Programmer' Guide section of the manual.
• Significant enhancements to LAMMPS-GUI and support for packaging of LAMMPS-GUI and LAMMPS on a variety of platforms.
• Expanded CTest based internal testing.
• CMake build requires at least CMake version 3.16.
• The -DLAMMPS_EXCEPTIONS setting is now always active.
• Compiling the KOKKOS package requires a C++17 compatible compiler.

Updates and new commands or styles or packages (for more details see the individual release announcements):

• New RHEO package reproducing hydrodynamics and elastic objects (i.e. an improved version of SPH that can work in combination with BPM)
• New ML-UF3 package with pair style uf3 implementing the ultra-fast forcefield (uf3) machine learned interatomic potential. A KOKKOS version is included as well.
• New fix wall/flow command which provides flow boundary conditions
• New fix deform/pressure command for expanded deformation controls
• New angle and dihedral styles cosine/squared/restricted for use with the MARTINI force field
• New pair style pedone for the non-Coulomb part of the Pedone (PMMCS) potential
• New pair style hybrid/molecular which allows different pair styles (or pair_coeffs) for inter- and intra-molecular interactions
• New compute pace command for evaluating ACE descriptors which functions similar to compute snap
• New compute to identify under-coordinated particles (rattlers)
• New fix to measure the nonaffine displacement of particles
• New compute slcsa/atom for supervised learning structural analysis
• New per-atom compute to calculate local atom type compositions
• New fix press/langevin command for a langevin based barostat
• New pair style nb3b/screened which computes a screened angle interactions compared to nb3b/harmonic
• Ports of several pair, bond, angle, dihedral, improper, and fix styles to KOKKOS
• Bundled Kokkos library is updated for version 4.3.1
• Enhancements and bug fixes for the SPH package
• Updates to the COLVARS package
• Updates to the ML-POD package
• Updates for the ELECTRODE package
• Enhancements for running LAMMPS with very large atomic or molecular systems across a very large number of processors
• Significantly expanded support for using typelabels
• Add functionality to build the PLUMED as a plugin so it can be provided in binary distributions, e.g. on Windows
• Add support for using the heFFTe library to do FFTs
• Updates for multiple INTERLAYER potential files and bugfixes for a couple of pair styles in the package
• Add Born matrix support to more potentials
• Inclusion of angle and dihedral contribution to compuite stress/mop and stress/mop/profile
• Enhancements to fix pimd/langevin
• Add option to do anti-aliasing for better image quality with dump image and dump movie
• Update bundled libfmt code to version 10.1.1

Removed features

• The lammps-shell is no longer included. Use LAMMPS-GUI in its place.
• The (outdated) i-PI distribution was removed from tools folder. It can be downloaded using pip instead.
• The "reax/c" alias to provide backward compatibility for "reaxff" commands and keywords has been (finally) removed. Now using "reaxff" is required.
• The obsolete MSCG package was removed
• The unmaintained and unreliable MPIIO package was removed