anchor.diff:        enableXtb
         enableJmol
         enableMultiwfn
  -      enableOpenmolcas
  +      enableMolcas
         enablePsi4
         enableWfoverlap
         enableNwchem
  
positive.code:       scipy
        sympy
        scikit-learn
        qcengine
        ase
        openbabel-bindings
  
negative.code: in
    buildPythonPackage rec {
      pname = "pysisyphus";
      version = "0.7.5.post1";
  
      nativeBuildInputs = [ makeWrapper setuptools-scm ];
  
      propagatedBuildInputs = [
        autograd
  