HDF5 Feature Request -- Support for Serial HDF5
This is a feature request not a bug.
If I am understanding the configure script, the HDF5 interface is supported in parallel only. However, Quantum Espresso can be compiled in serial and in parallel. Thus, my feature request is that Quantum Espresso support HDF5 in serial (no MPI).
The additional reason that this is desirable is because QMCPACK reads the Kohn-Sham orbitals from Quantum Espresso, right now in binary format using a custom converter. In the future, we plan to leverage the new HDF5 infrastructure and possibly even integrate the converter into QE package. However, for this to happen the HDF5 interface would need to also be supported in serial. Yes, 99% of real calculations are performed in parallel. While this is not critical, it is convenient for many reasons (e.g. a summer school for electronic structure where students are working on laptops for instance) and would reduce complexity IMO.
Thanks for your consideration.