ACSF.create cannot accept cartesian positions as "centers" parameter

Question

ACSF.create cannot accept cartesian positions as "centers" parameter

lophocinalis opened this issue a year ago · 2 comments

The comment/guide writes that the centers parameter of the create function in the ACSF class can be cartesian positions, while it actually only accepts atomic indices.

Answer 1 · 2023-09-05T14:59:33.000Z

Thanks for the report! I will change this in the upcoming release for v2.1.0.

Answer 2 · 2023-11-13T21:19:29.000Z

Fixed in v2.1.0.