anchor.diff:  # Runtime dependencies
   , runtimeShell
   , jmol, enableJmol ? true
  -, multiwfn, enableMultiwfn ? false
  +, multiwfn, enableMultiwfn ? true
   , xtb, enableXtb ? true
   , molcas, enableMolcas ? true
   , psi4, enablePsi4 ? true
  
positive.code:       owner = "eljost";
        repo = pname;
        rev = version;
        hash = "sha256-800Pm14eEq3Zc3f2xWy99w6eFKXa+/rorqZvC0F08Kc=";
      };
  
      format = "pyproject";
  
negative.code:     checkInputs = [ openssh pytestCheckHook ];
  
      preCheck = ''
        export OMP_NUM_THREADS=1
        export PYSISRC=${pysisrc}
        cat ${pysisrc}
        export PATH=$PATH:${binSearchPath}
  