[WIP] Add ani with coulombic interactions#665
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IgnacioJPickering wants to merge 12 commits intomainfrom
Open
[WIP] Add ani with coulombic interactions#665IgnacioJPickering wants to merge 12 commits intomainfrom
IgnacioJPickering wants to merge 12 commits intomainfrom
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Allow models with learnable charges to use coulombic interactions via simple_aniq(coulomb=...) (erf, full, tanh). Also add the Coulomb potential with learnable charges.
@JonathanSemelak This branch supports ani with coulombic interactions. I have to fix a couple of tests, but they are actually fine, its just that the latest pytest version does some things different.