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@lorenzo-rovigatti lorenzo-rovigatti released this 15 Nov 16:26
· 118 commits to master since this release

This release includes support for a new topology file format and a new interaction that can simulate DNA/RNA hybrids.

  • Add 6 more tests to the run level; these tests use the new topology and check that the DNA, RNA and NA interactions compute the right energies for a short nicked duplex
  • Add support for a "new" topology format where nucleotides are listed in the 5' -> 3' order, which is the standard in the community
  • Add the NA interaction, which can be used to simulated hybrid DNA/RNA systems (by @eryykr, see #68 )
  • Add a old<->new topology converter to the utils folder
  • Add an option stiff_rate to the mutual_trap force
  • Remove a few warnings when compiling with CUDA
  • Fix the computation of the stress tensor on the GPU

oxpy

  • Update pybind version from 2.2 to 2.11 to make oxpy compatible with Python 3.11
  • Deprecate support for Python versions < 3.8 (see here if an older version is still needed)
  • Add (undocumented) support for -Dpython=On and -DPYTHON=On

oat

  • Add support for the new topology format
  • Fixed an error in the oxDNA_PDB CLI parser
  • Added error handling for truncated trajectories in the oat parser (see #67)