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@lorenzo-rovigatti lorenzo-rovigatti released this 26 May 19:03
· 323 commits to master since this release

This is a minor release that fixes several minor bugs and add some minor functionality (e.g. the possibility of computing the stress tensor on GPUs)

  • Add the stress tensor calculation on GPUs for DNA
  • Improve the performance and memory consumption of the DNA and RNA interactions
  • Improve the numerical stability of the CUDA RNA and DNA codes
  • Make the StressAutocorrelation observable output also the bulk and longitudinal ACFs
  • Remove some unnecessary checks on the required keys from the MC backend
  • Add a pivot move to the MC2 backend
  • Add the possibility of disabling JSON support at compile time (-DJSON_ENABLED=Off)
  • Fix a bug whereby a DNA force was sometimes incorrectly evaluated on GPU
  • Fix two minor bugs in the CUDARNA interaction [0112a3e]
  • Fix a bug whereby the code would sometimes segfault due to plugins [b6ed721]

oxpy

  • Make the metad interface set more default input options

oat

  • Completely rewrote oxDNA/ANM -> PDB converter
    • Now works with RNA as well as DNA and proteins
    • No longer depends on Biopython (removed from oat dependencies).
    • More control over output files.
  • All oat utilities that don't involve oxpy have compete and correct type annotations
  • Many doctoring updates.
  • Better error messages when something that isn't a configuration file is passed to the configuration parser.
  • Update the dot-bracket parser to accept pseudoknotted structures
  • bugfixes:
    • Decimal in particle IDs no longer break forces2pairs.
    • Extra spaces in the header of the topology parser no longer crash it.