Fix usage of `permutation_2sided` for atom mapping and structure alignment examples

theochem / procrustes

Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.

https://procrustes.qcdevs.org/

GNU General Public License v3.0

109 stars 20 forks source link

Fix usage of `permutation_2sided` for atom mapping and structure alignment examples #107

Closed FanwangM closed 3 years ago

FanwangM commented 3 years ago

This PR mainly fixes the problem of using permutation_2sided for atom mapping and structure alignment examples. The corresponding codes in the manuscript are also updated.