v. 3.6.0
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 themutual_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)