anchor.diff:        owner = "eljost";
         repo = pname;
         rev = version;
  -      sha256 = "1zw2f083x8z3sqyqfs1mak69db017kiclbk2pgjhcqml45737fnh";
  +      sha256 = "wO/D7ySH0g/qN2aqzOF2Be3aw3U248dvuIEaTAkFYC4=";
       };
   
       # Requires at least PySCF
  
positive.code:       rmsd
        scipy
        sympy
        scikitlearn
        qcengine
        ase
        openbabel-bindings
  
negative.code: in
    buildPythonPackage rec {
      pname = "pysisyphus";
      version = "0.7.2";
  
      nativeBuildInputs = [ makeWrapper ];
  
  