The MolPyscfToQPkpts is a Python program which converts the calculation results obtained by PySCF to qpdat.h5 file, but I don't know how to convert the qpdat.h5 to QP2 input to continue subsequent calculations. The script qp_import_trexio.py has been tried, but it did not succeed. I think perhaps using qp_import_trexio.py at the beginning was a mistake, but I couldn't find any other solution.
The second bug is executable file qp_creat_ezfio has never been compiled and it has never been found in the QP2/bin folder.
Finally, my current task is to convert the output from PySCF into the input file format required by QP2, and then continue with the subsequent calculations. Typically, PySCF produces output in the form of .h5 files. Could you please advise me on how to perform this conversion and proceed with the calculation workflow?
The MolPyscfToQPkpts is a Python program which converts the calculation results obtained by PySCF to qpdat.h5 file, but I don't know how to convert the qpdat.h5 to QP2 input to continue subsequent calculations. The script qp_import_trexio.py has been tried, but it did not succeed. I think perhaps using qp_import_trexio.py at the beginning was a mistake, but I couldn't find any other solution.
The second bug is executable file qp_creat_ezfio has never been compiled and it has never been found in the QP2/bin folder.
Finally, my current task is to convert the output from PySCF into the input file format required by QP2, and then continue with the subsequent calculations. Typically, PySCF produces output in the form of .h5 files. Could you please advise me on how to perform this conversion and proceed with the calculation workflow?