PyQuante does not support Python 3 (yet)
See original GitHub issueHi 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)
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Continuing replacement discussion in #1077
An option is to add pyquante2/Psi4/pyscf/etc bridges, implement
volume.getbfs
for each one, and then pass this as a function pointer tovolume.wavefunction
andvolume.electrondensity
to abstract away this part of the implementation.