Update 1 for Stable release 2 August 2023
akohlmey
released this
23 Sep 13:41
·
2384 commits
to develop
since this release
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 nopython-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 withsolid 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