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The copy_files keyword can fail when using the output directory from a prior @job with Parsl #1776

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Andrew-S-Rosen opened this issue Feb 28, 2024 · 0 comments · Fixed by #1942
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Andrew-S-Rosen commented Feb 28, 2024

Details about the quacc environment

  • quacc version: 0.6.8
  • Python version: 3.9+

What is the issue?

When using the copy_files keyword argument and passing in something like {directory: "*"} where directory is an AppFuture from a prior run, Parsl won't know to autoresolve the dictionary, and a crash will occur.

Minimal examples:

This will be solved upstream in Parsl via the following PR:

How can we easily reproduce the issue?

Pytest examples:

Parsl:

def test_copy_files(tmp_path, monkeypatch):
    monkeypatch.chdir(tmp_path)
    atoms = bulk("Cu")

    @flow
    def myflow(atoms):
        result1 = relax_job(atoms)
        return relax_job(result1["atoms"], copy_files={result1["dir_name"]: "opt.*"})

    assert "atoms" in myflow(atoms).result()
@Andrew-S-Rosen Andrew-S-Rosen added the bug Something isn't working label Feb 28, 2024
@Andrew-S-Rosen Andrew-S-Rosen changed the title The copy_files keyword argument fails when using the output directory from a prior @job and using Parsl or Covalent The copy_files keyword argument fails when using the output directory from a prior @job with Parsl or Covalent Feb 28, 2024
@Andrew-S-Rosen Andrew-S-Rosen changed the title The copy_files keyword argument fails when using the output directory from a prior @job with Parsl or Covalent The copy_files keyword can fail when using the output directory from a prior @job with Parsl or Covalent Feb 28, 2024
@Andrew-S-Rosen Andrew-S-Rosen changed the title The copy_files keyword can fail when using the output directory from a prior @job with Parsl or Covalent The copy_files keyword can fail when using the output directory from a prior @job with Parsl Feb 28, 2024
@Andrew-S-Rosen Andrew-S-Rosen reopened this Mar 2, 2024
@Andrew-S-Rosen Andrew-S-Rosen self-assigned this Mar 2, 2024
Andrew-S-Rosen added a commit that referenced this issue May 30, 2024
## Summary of Changes

Closes #1776.

Requires:
- Parsl/parsl#3111

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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