Welcome to Molpy!
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 -p
# filter to only print coefficients from carbon 2pz basis functions
penny <filename>.h5 -p -m 'C.*2pz'
# convert to Molden format
penny <filename>.h5 -c molden
# convert to Gaussian formatted checkpoint format
penny <filename>.h5 -c fchk
Installation
Make sure your are using Python 3!
Molpy can be installed directly from PyPI, using:
pip3 install molpy --user
or system-wide with
pip3 install molpy
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.
Alternatively, you can download one of the releases from the download section, and run one of the following commands inside the project root directory:
python3 setup.py install --user
or system-wide with
python3 setup.py install
Help
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.
Contributing
The code is released under the GNU GPLv2 license. If you wish to contribute, pull requests are welcome, provided they include a "Modified by" sentence below the "Written by" section in the header of the file, with your name and a short explanation of what changes were made.
