Breadcrumbs in computations

I am running Gibbs workflows in atomate and I am suprised that there are not automatic breadcrumbs to tie completed gibbs_tasks entries back to specific tasks or workflows. Or perhaps there are and I have failed to understand or make use of possible options. Or maybe there are reasons that there is no connection. Can you let me know how I misunderstood, or how I can leave breadcrumbs to tie results with specific tasks?

Hi @ehomer, I think you are correct in that there are no keys in any of the gibbs_tasks entries that refer back to the specific deformation tasks. It appears there’s actually a TODO comment in the code about that:

I replied to your comment on the GitHub issue I created a couple years back – it seems like the Gibbs workflow in particular hasn’t seen much love in the past few years. If you are able to make a pull request it would be much appreciated :slight_smile: