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theochem / iodata

Python library for reading, writing, and converting computational chemistry file formats and generating input files.
https://iodata.readthedocs.io/
GNU Lesser General Public License v3.0
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Input writers for other quantum chemistry software #289

Open PaulWAyers opened 2 years ago

PaulWAyers commented 2 years ago

Right now we, in the spirit of Henry Ford, support writing input files for any quantum chemistry software "as long as it is Gaussian." We have something for Orca, and probably @evohringer can judge better whether it is ready for prime time.

We need to think about how we can support programs, like Psi4 and PySCF, that primarily work as Python scripts. We should, however, support these I think.

nwoodweb commented 2 years ago

I can take a look at Psi4 and PySCF and their documentation to see how they accept inputs and then write back a general idea of how this could be accomplished.

PaulWAyers commented 2 years ago

That would be helpful. It would be good to have @FarnazH thoughts, as she took the lead on the Gaussian scriptwriter. I think that @gabrielasd has some experience with alternative programs using iodata (arrow, as I recall, and pyci). She may also have some experience with pyscf and gqcp.