Fix DFTB+ `read_results()` bug where the `atoms` object is not read in (!2683) · Merge requests · ase / ase

The source project of this merge request has been removed.

Andrew Rosen requested to merge (removed):rosen-dftb-output into master Apr 17, 2022

Currently, the read_results() function in the DFTB+ calculator has a bug in that self.atoms is set to self.atoms_input rather than read from the geo_end.gen file.

Note: ASE currently ensures that the geo_end.gen file is written for all jobs for this very purpose, so we can be confident that it's always available alongside the results.tag file.

Edited Apr 17, 2022 by Andrew Rosen

Fix DFTB+ `read_results()` bug where the `atoms` object is not read in

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