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Patch release 30 June 2020

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@akohlmey akohlmey released this 29 Jun 18:35
patch_30Jun2020
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akohlmey Axel Kohlmeyer
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Changes since the patch release 15 June 2020:

  • New MLIAP package providing a general framework for adding machine-learning based interatomic potentials to LAMMPS with SNAP as reference implementation (Aidan Thompson, SNL) PR #2174
  • Add option for chemical specificity to SNAP potentials (Aidan Thompson, SNL and Charles Sievers, UC Davis) PR #1971, PR #2168
  • GPU optimization for SNAP support in KOKKOS (Evan Weinberg, NVIDIA) PR #2172
  • Bugfix for computing virial with GPU accelerated TIP4P when energy is not tallied (Vsevolod Nikolskiy, HSE University Moscow) PR #2187
  • Update build system for the GPU package to be compatible with AMD ROCm 3.5 (Vsevolod Nikolskiy, HSE University Moscow) PR #2167
  • Flip the sign for spherical harmonic for odd values of "m" with compute orient/order to be consistent with standard conventions . Output remains unchanged. (Aidan Thompson, SNL) PR #2171
  • Updates to the dynamical matrix examples and scripts (Charles Sievers, UC Davis) PR #2179
  • Implement a feature to transparently convert potential parameters for selected manybody and tabulated potentials from metal to real units or vice versa, if the potential file has a UNITS: tag. This extends the functionality of PR #2159 (Axel Kohlmeyer, Temple U) PR #2183, PR #2198
  • Updates for existing tests and new tests in the unittest tree, bugfixes for issues detected by tests (Axel Kohlmeyer, Temple U) PR #2182
  • Simplify creation of fixes and computes by adding an overloaded convenience function for Modify::add_fix() and Modify::add_compute() that allows creating a fix from a single string instead of having to provide a list of strings and the length of that list. (Axel Kohlmeyer, Temple U) PR #2191, PR #2199, support for Group::assign (Jake Gissinger, CU Boulder) PR #2195
  • Continuing refactoring of output formatting and string handling using fmtlib, std::string and convenience functions in the utils namespace (Axel Kohlmeyer, Temple U) PR #2190, PR #2201
  • Various small updates and corrections (various authors) PR #2162, PR #2163, PR #2169, PR #2180, PR #2181, PR #2097, PR #2188, PR #2189, PR #2192, PR #2197

Backward compatibility notices:

  • the rotate option of create_atoms was incorrectly using radians instead of degrees (as stated in the documentation) due to a missing conversion. This patch implements the conversion from degrees to radians and thus all previous inputs using this option will produce different results.
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