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Nix support and many robustness fixes

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@eljost eljost released this 01 Oct 09:52
727a20c

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