Alberto Baiardi

Hi! I have a good background in Quantum Chemistry but basic skills in Quantum Computing. Might I be helpful for the project?

I am in!

I would suggest to try to compile locally the HDF5 library by disabling the MPI option and link against that version. I routinely use the version `1.10.2` of HDF5, so...

Which version of the `hdf5` library are you compiling? If you provide me with this info, I can try to find a compile configuration for HDF5 which works on my...

From the compilation output, it seems that hdf5 library which is used is still the module one (`/opt/software/HDF5/1.12.0-gompi-2020a/lib/libhdf5.so`), and not the one installed in `/mnt/home/.../Research/hdf5-1.12.0`. Maybe the hdf5 module is...

Sorry for the late reply. The text that you pasted is the final part of what you obtain as output by running `pymolcas 001.input`? If yes, then there is still...

I believe that the problem is not related to the specific test-case -- it actually seems that the DMRG module has not been found. Could you double-check if the `DMRG`...