Farnaz Heidar-Zadeh

[Diversity module] Add Formulas to Docstrings, Add Tests, & Polish Module

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See: https://github.com/theochem/DiverseSelector/issues/121 For each function (mentioned in #121), make sure that: - [x] implementation is clear with comments. - [x] docstring is polished and gives the formula implemented (add a...

Far Away Grid Points

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The following example computes the maximum distance between grid points, and it looks unusually large to me! I noticed it when testing Hirshfeld weights (instead of Becke weights) for integration....

Script for sampling points from 4-well potential

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This contains the script for generating the figures for the paper. This is not ready for review, but I am making this PR to share the latest script with @andruizd....

Considering the recent module renamings, the links in the tutorial notebooks no longer work. I have included an example below. @andruizd, can you please check and fix all the tutorial...