Releases
0.5.0
Nix support and many robustness fixes
Compare
Sorry, something went wrong.
No results found
eljost
released this
01 Oct 09:52
Addition
Installation of pysisyphus & dependencies like QC codes using Nix thanks to @sheepforce
DLC coordinate weighting
On-the-fly primitive coordinate rebuilding if the current set becomes invalid/ill-defined
Arbitrary precision calculation of internal derivatives using mpmath
Revamped RFOptimizer
Added second type for linear bends (LinearDisplacement) and OutOfPlane coordinate (both are not used yet)
RMSDs and barrier heights are now reported after "endopt" runs if possible
Bugfixes
Generated derivatives for dihedrals fail at 0° and 180° ... disabled them for now
pinv is now used with proper rcond value ...
Miscellaneous
Removed redund_v2. LinearBends are now used by default if necessary
Primitive internal setup & update was moved outside the RedundantCoord class into separate function, which should facilitate reuse
Generated code for primitives is now verified against finite differences
You can’t perform that action at this time.