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Replacement implementation for from_pyquante #8

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hatemhelal opened this issue Sep 25, 2024 · 0 comments · May be fixed by #18
Open

Replacement implementation for from_pyquante #8

hatemhelal opened this issue Sep 25, 2024 · 0 comments · May be fixed by #18
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Separately we should add support for looking up either experimentally or DFT minimised geometries from a known good database (PubChem might allow this?). this would let us part with the from_pyquante function that is used in the notebook and benchmark.

Originally posted by @hatemhelal in #7 (review)
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adding benzene and methane to molecule factory to remove from_pyquante valence-labs/mess
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