Stefan Knecht

Dear Valérie, at first glance I cannot see why the configuration should go wrong with HDF5. Does the installation succeed if you disable NEVPT2, that is does OpenMolcas correctly detect...

I would not recommend using ``MPI`` in OpenMolcas when compiling with QCMaquis.

that is, do NOT load ``` OpenMPI/4.0.3 ```

In addition, did you verify that the environment variable ``` HDF5_ROOT ``` points to the HDF5 installation that you would like to use? It seems like ``cmake`` always picks up...