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Update 1 for Stable release 2 August 2023

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@akohlmey akohlmey released this 23 Sep 13:41
· 2384 commits to develop since this release
stable_2Aug2023_update1
ce75654

This is an update to the 2 August 2023 stable release that fixes bugs that have been reported since then and updates some libraries, dependencies, tools, and build system support.

The following individual changes are included:

  • avoid compilation failures for PYTHON package with legacy build system on Linux systems that have only python3-config and no python-config like Debian or Ubuntu
  • bugfix for pair style dpd/gpu
  • make pair style awpmd compatible with C++17 compilers
  • disable testing for (broken) MPIIO package features
  • bugfix for compute global/atom
  • bugfixes for fix srd
  • bugfix for mdi
  • fix bug in create_atoms mesh to recognize files starting with solid binary as binary, do not require a lattice, and plug memory leak
  • fix bug in Kokkos ReaxFF on GPUs when border communication is done by host
  • fix multiple initialization bug in custom/adios dump style
  • avoid uninitialized data access in colvars library
  • do not restore Atom::map_user from restart files and allow to override the map style with binary restart
  • fix element mapping bug in pair style hdnnp when used as a hybrid sub-style
  • the MESONT package depends on the MOLECULE package
  • correct link to Kokkos compatibility info
  • make hipfft support compatible with ROCm 6.0 and later
  • replace leftover references to lib/smd and smd to use lib/machdyn and machdyn
  • updates to sync lammps-shell's internal tables with the current state of LAMMPS
  • corrections for compiling tools with GNU make and improve documentation when using CMake to build them
  • remove some leftover temporary files created by unit tests
  • cmake updates and corrections
  • documentation corrections
  • corrected clang-format detection for Debian Linux
  • update lammps-gui to version 1.2 with bugfixes and enhancements