Memory overload fix and more metadata

[orionarcher]

In addition to taking a stab at fixing the memory issue, I added some metadata that I'd love to have included. Let me know what you think @esoteric-ephemera.

Summary

Include a summary of major changes in bullet points:

• Add "ionic_steps" into DATA_OBJECTS so it doesn't surpass MongoDB 16 MB limit
• Add timing to ASE runs
• Add tags to task document, can be provided through task_document_kwargs

Questions

Is task_document_kwargs around to maintain backwards compability? It seems like it only supports 3-4 kwargs so I wonder if it'd be easier to just list them explicitly. It's hard to know what arguments are available through it or where they will be used.

Checklist

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[esoteric-ephemera]

Thanks, @orionarcher! This is great - I'll have to look more closely but don't expect to have too many requests for changes.

Also yes task_document_kwargs is for backwards compatibility

For the ionic steps: only the energies should be stored by default during MD runs since the full trajectory is saved in blob / GridFS. Do you think we should avoid saving any MD info in ionic_steps / is this also problematic for long (non-MD) relaxations?

[orionarcher]

What would you think of breaking out task_document_kwargs into separate args? We could leave in task_document_kwargs for backwards compatibility, add a deprecation warning, and pop off any elements into the kwargs if it is given. I've found it pretty hard to introspect on because it gets updated in several places and, as I found out, it creates a dependency in the defaults between ionic_step_data and store_trajectory.

I think it'd be better to avoid storing trajectory info in ionic_steps, IMO that belongs in the trajectory itself. It also creates a memory issue if accidentally misconfigured.

[esoteric-ephemera]

What would you think of breaking out task_document_kwargs into separate args? We could leave in task_document_kwargs for backwards compatibility, add a deprecation warning, and pop off any elements into the kwargs if it is given.

@orionarcher I like this solution, I'll merge in your changes and add this feature

[orionarcher]

Great!

I made a small oversight about how this change would affect the types of the task_doc, fix here.