Molpy is a python3 library to make it easy to display Molcas wavefunction data, compute properties, and convert to other formats.

The library contains classes to read/write Molcas HDF5 (.h5) and INPORB (.???Orb) formats and write to Gaussian formatted checkpoint (.fchk) and Molden (.molden) format.

The 'penny' program uses the library to manage conversions between formats and print orbitals in a nicely formatted way. You can filter AOs (basis functions) by regex match and you can filter MOs by type or index. This makes it more convenient to limit viewing of orbitals from MCSCF wavefunctions.

After running a Molcas calculation, a module can store wavefunction data in an HDF5 file. Currently these are only the scf and rasscf modules (or symmetrize if you have libmsym support). The orbital data in the HDF5 file (with extension .h5) can be then be examined or converted like so:

# print the orbitals
penny <filename>.h5 --print
# filter to only print coefficients from carbon 2pz basis functions
penny <filename>.h5 --print -m 'C.*2pz'
# convert to Molden format
penny <filename>.h5 --molden
# convert to Gaussian formatted checkpoint format
penny <filename>.h5 --fchk

Make sure your are using Python 3! Molpy can be installed for the current user with

python setup.py install --user

or system-wide with

python setup.py install

With the user-specific installation, the penny program will end up in ~/.local/bin/penny, so you either need to add ~/.local/bin/ to your path, or make a link to the script.

Questions regarding the use of molpy together with Molcas can be best asked on the Molcas Forum.

Issues with the package itself are handled through the issue tracker on github.