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[WIP] Add support for AiiDA
Summary of Changes
Closes #3006.
This PR seeks to add support for AiiDA via aiida-workgraph. The PR is currently a draft and far from ready. Help wanted!
quacc set WORKFLOW_ENGINE aiida
from quacc import job, flow
@job
def add(a, b):
return a + b
@job
def mult(a, b):
return a * b
@flow
def workflow(a, b, c):
return mult(add(a, b), c)
assert workflow.run(1, 2, 3) == 9
Requirements
- [X] My PR is focused on a single feature addition or bugfix.
- [X] My PR has relevant, comprehensive unit tests.
- [X] My PR is on a custom branch (i.e. is not named
main).
Note: If you are an external contributor, you will see a comment from @buildbot-princeton. This is solely for the maintainers.