materialsproject / fireworks

The Fireworks Workflow Management Repo.
https://materialsproject.github.io/fireworks
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update_launchpad_data does not apply to tasks collection #451

Open janosh opened 3 years ago

janosh commented 3 years ago

Currently update_launchpad_data applies only to ["launches", "fireworks", "workflows"] but omits the "tasks" collection. Is this a deliberate decision? Any reason "tasks" should not be changed?

https://github.com/materialsproject/fireworks/blob/1cb78cf9e2168c5741d2bef03d6a9bdf594b190e/fireworks/utilities/update_collection.py#L10-L25

mkhorton commented 3 years ago

The tasks collection is not created or managed by FireWorks since it's something created by atomate for the purpose of managing VASP calculations etc., FireWorks is agnostic about what other collections are present in the database since it's a general-purpose code.

The traditional way we've set up our databases when using FireWorks has been to have one database used exclusively by FireWorks, and another database for simulation artifacts like tasks, but more recently have been running them out of a single database for convenience.

janosh commented 3 years ago

I remembered after creating this issue that lpad itself doesn't write to the 'tasks' collection. So given the function name update_launchpad_data, it makes sense. But would you be open to adding a kwarg to handle additional collections? Also, I could add regex support while I'm at it.

janosh commented 3 years ago

@mkhorton I built and tested a version of update_launchpad_data that takes arbitrary collection names and also allows for regex replacements. Let me know if you'd like a PR for that. If not, this can be closed.

mkhorton commented 3 years ago

Not my decision @janosh, @computron is the maintainer here :-)

mkhorton commented 3 years ago

I think adding the kwarg sounds sensible.