The source project of this merge request has been removed.
Don't force engrad in ORCA simpleinput for relaxations with internal ORCA optimizers
Addresses #1049 (closed). In short, a .enrgrad file is currently needed for ASE so that the forces can be parsed. However, requiring the engrad keyword prevents ORCA from running a relaxation using its internal optimizers. Since ORCA always writes a .engrad file during relaxations (even without the engrad keyword), we should only insert engrad when an optimization is not carried out.
Also fixes typos in #1050 (closed).
@askhl, could you please point me to what test file(s) I should update? I've confirmed this works appropriately locally.
Edited by Andrew Rosen