cryspy-skip

Last updated: October 16, 2026

cryspy-skip Command

Cancel results already recorded in rslt_data.pkl and mark the specified structures as skipped. Use this when incorrect electronic states or similar problems have produced abnormal energies.

Run the command in the CrySPY calculation directory, specifying one or more structure IDs.

cryspy-skip 198 157

This example invalidates the optimized structures and energies for IDs 198 and 157 and sets their Opt values to skip. For EA and EA-vc, these structures are also removed from the elite data if present. For EA-vc, recalculate the convex hull with cryspy-calc-convex-hull as needed.

See Features > Skip Calculations for the detailed procedure and how to skip calculations while they are running.