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Get rid of the need for fetch_atoms in every recipe #1059

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Andrew-S-Rosen opened this issue Oct 11, 2023 · 0 comments · Fixed by #1062
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Get rid of the need for fetch_atoms in every recipe #1059

Andrew-S-Rosen opened this issue Oct 11, 2023 · 0 comments · Fixed by #1062
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enhancement New feature or request high-priority

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Andrew-S-Rosen commented Oct 11, 2023 •
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What new feature would you like to see?

We should get rid of the need to call fetch_atoms at the top of every recipe to transform a dict to Atoms object. The only reason it's there is for workflow codes like Parsl where calling .result() is necessary to pass a key/value pair from a completed task into a forthcoming task in the workflow and we don't want to block. However, fetch_atoms is not ideal because it has to be included in every single recipe.

It's also not the only instance where this comes up. For instance, when passing the bandgap between jobs, you have to pull it from the schema.

This hinges on:
@Andrew-S-Rosen Andrew-S-Rosen added the enhancement New feature or request label Oct 11, 2023
@Andrew-S-Rosen Andrew-S-Rosen changed the title Get rid of the need for fetch_atoms Get rid of the need for fetch_atoms in every recipe Oct 11, 2023
@Andrew-S-Rosen Andrew-S-Rosen self-assigned this Oct 11, 2023
@Andrew-S-Rosen Andrew-S-Rosen mentioned this issue Oct 11, 2023
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Andrew-S-Rosen added a commit that referenced this issue Oct 14, 2023
@Andrew-S-Rosen
Code cleanup enabled by Parsl lifting of [] into App (#1062)
839c07b 
- [X] I have read the [Developer
Guide](https://quantum-accelerators.github.io/quacc/dev/contributing.html).
Don't lie! 😉
- [X] My PR is on a custom branch and is _not_ named `main`.
- [X] I have added relevant unit tests. Note: Your PR will likely not be
merged without proper tests.

Waiting on:
- Parsl/parsl#2904

Closes #1059 (and #737).
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Code cleanup enabled by Parsl lifting of [] into App Quantum-Accelerators/quacc
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