molssi-seamm/read_structure_step: Bugfix: Fixed error reading multiple structures from .extxyz file

Zenodo (CERN European Organization for Nuclear Research) 2026 Open access

Read full text
Authors: Paul W. Saxe, seamm, Eliseo Marin‐Rimoldi
DOI: 10.5281/zenodo.18164554
Cited by: 0

Abstract

Fixes a crash on reading multiple structures from a .extxyz file when using the system name from the file ("keep current name" or "title") with a given configuration name, like "initial".

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
6 January 2026