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PyQuante does not support Python 3 (yet)

See original GitHub issue

Hi all,

I got myself interested in obtaining densities (I believe some QTAIM/ELF/NCI stuff can be easily implemented on top of cclib) and the code in cclib.method.volume seems perfect for that. Unfortunately, it’s heavily based on PyQuante (the lines 208 and 227 are critical), a Python 2 only library.

Is there a way around this? It looks like PyQuante is only used for the spatial representation of wavefunctions. Could it be replaced (or a fallback be used in case PyQuante isn’t available)?

Issue Analytics

State:
Created 4 years ago
Comments:7 (7 by maintainers)

Top GitHub Comments

1reaction

langnercommented, Oct 6, 2021

Continuing replacement discussion in #1077

1reaction

berquistcommented, Sep 7, 2019

An option is to add pyquante2/Psi4/pyscf/etc bridges, implement volume.getbfs for each one, and then pass this as a function pointer to volume.wavefunction and volume.electrondensity to abstract away this part of the implementation.

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