v. 3.5.1
lorenzo-rovigatti
released this
26 May 19:03
·
312 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.