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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
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Change svd #77

Closed Ali-Tehrani closed 3 years ago

Ali-Tehrani commented 3 years ago

This short pull request changes from Numpy SVD function to Scipy SVD function. See issue #69 for more info as to why this choose was made.

These changes were made to orthogonal, permutation, rotational, and symmetric. I was thinking of adding a function variable "lapack_driver" to each of these functions with docstring "lapack_driver : {"gesvd", "gesdd"}, optional Used in the singular value decomposition function from SciPy. Only allowed two options, with "gesvd" being less-efficient than "gesdd" but is more robust. Default is "gesvd". Any thoughts @FarnazH

PaulWAyers commented 3 years ago

I'm also in favor of adding the LAPACK driver argument.

FarnazH commented 3 years ago

@Ali-Tehrani would you be adding the lapack_driver argument in this PR or you'd rather make a new one later?