There is a newer version of the record available.

Published February 18, 2023 | Version 2023.2.17.2
Software Open

molssi-seamm/dftbplus_step: Bugfix: Issues with xTB runs and plotting orbitals

Creators

  • 1. @MolSSI

Description

xTB runs have a blank line in results.tag which caused a crash.

Files

molssi-seamm/dftbplus_step-2023.2.17.2.zip

Files (4.3 MB)

Name Size Download all
md5:e3b2aafc3c75d1dad0bd9a2a87bf2d2e
4.3 MB Preview Download

Additional details

Related works

Is supplement to
https://github.com/molssi-seamm/dftbplus_step/tree/2023.2.17.2 (URL)