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crcollins / molml

A library to interface molecules and machine learning.
MIT License
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sort eigen values #1

Closed rcprati closed 5 years ago

rcprati commented 5 years ago

Hi,

the numpy method for calculating eigenvalues does not sort them https://docs.scipy.org/doc/numpy/reference/generated/numpy.linalg.eig.html

should the eigenvalues of the Coulomb matrix be sorted?

crcollins commented 5 years ago

Haha, yeah, the values should be sorted. I think I had that API mixed up with one that returned sorted values. Adding a fix now.

crcollins commented 5 years ago

This is now fixed with 9a38963a.