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Robustness fixes

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@eljost eljost released this 17 Aug 11:10
0.4.3
da5eb4e
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Addition

  • TIP3P water calculator
  • Restricted Step Algorithm (RSA) for geometry optimizations
  • Reference to pysisyphus-paper; corresponding BibTex entry is display by pysis --bibtex
  • HDF5 Hessian dump after "do_hess: True"

Bugfixes

  • Made OverlapCalculator (hopefully) more robust
    • Multiwfn (MWFN) crashes shouldn't crash pysisyphus anymore
    • After MWFN crash subsequent MWFN calls are avoided/disabled
    • Proper fallbacks for the "cdds" argument are used when MWFN and/or Jmol are not available

Miscellaneous

  • Started to add basic MD functionality (constraints via RATTLE, thermostating via CSVR) but this won't be ready anytime soon
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