BUG: CASTEP calculator would give trouble when a product/intermediate block without units was used (!2508) · Merge requests · ase / ase

Simone Sturniolo requested to merge stur86/ase:fix-castep-products-nounits into master Sep 10, 2021

Fixed a small bug that caused the Castep calculator to fail when reading files that are legally accepted by the CASTEP software (i.e. using product/intermediate positions blocks without explicit units, in which case Angstroms are implied).

BUG: CASTEP calculator would give trouble when a product/intermediate block without units was used

Merge request reports