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Pre-release 1.2.0 - Kokkos acceleration & Lammps syntax change

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@YuuuXie YuuuXie released this 10 Aug 02:34
· 295 commits to master since this release
1.2.0
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What's Changed

  1. Kokkos multispecies acceleration with type-sorting and matrix-matrix products by @anjohan in #310
  2. Change syntax of flare pair style code to fit the 2022 release of lammps

Backward compatibility

  1. Due to the new syntax, the lammps plugins of flare have to be installed with the Stable release 23 June 2022. No longer compatible with the 29Sep2021 version.
  2. The 2022 version of Lammps changes the thermostat dumping format a bit in the log.lammps file, such that the latest ASE version 3.22.1 lammps parser fails. If you need to use ASE's lammps calculator or you need to use our PyLAMMPS for on the fly training, you need to install the master branch of ASE

Full Changelog: 1.1.2...1.2.0

Contributors

anjohan
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