You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Had a look at run_calc(), maybe you even want to get all atoms using index = "::" so that the final result dict of the job contains all atoms object? This would be needed if the user run calculation = 'md' for example
Andrew-S-Rosen
changed the title
Parse and store the full trajectory for an "internal" relaxation
Parse and store the full trajectory for an "internal" relaxation using the summarize_run schema
Jan 5, 2024
Andrew-S-Rosen
changed the title
Parse and store the full trajectory for an "internal" relaxation using the summarize_run schema
Parse and store the full trajectory for an "internal" relaxation when using the summarize_run schema
Jan 5, 2024
Originally posted by @tomdemeyere in #1447 (comment)
The text was updated successfully, but these errors were encountered: