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Ensure Espresso recipes work without calls to os.chdir #1807

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Andrew-S-Rosen opened this issue Mar 1, 2024 · 2 comments · Fixed by #1825
Closed

Ensure Espresso recipes work without calls to os.chdir #1807

Andrew-S-Rosen opened this issue Mar 1, 2024 · 2 comments · Fixed by #1825
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enhancement New feature or request Espresso high-priority

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@Andrew-S-Rosen
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Andrew-S-Rosen commented Mar 1, 2024 •
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Details about the quacc environment

  • quacc version: 0.6.8
  • Python version: 3.9+

What is the issue?

In my ongoing attempt to make quacc safe for multithreading by removing os.chdir calls, it appears that Espresso is one of the remaining sets of recipes that are not compatible.

How can we easily reproduce the issue?

See here.
@Andrew-S-Rosen Andrew-S-Rosen added bug Something isn't working enhancement New feature or request and removed bug Something isn't working labels Mar 1, 2024
@Andrew-S-Rosen Andrew-S-Rosen mentioned this issue Mar 1, 2024
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@tomdemeyere tomdemeyere mentioned this issue Mar 3, 2024
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Andrew-S-Rosen pushed a commit that referenced this issue Mar 3, 2024
@tomdemeyere
Make ESPRESSO compatible with chdir: False (#1822)
72d4e00 
## Summary of Changes

Fix for #1807

Please do not hesitate to ping me on this kind of issues

### Checklist

- [ ] I have read the ["Guidelines"
section](https://quantum-accelerators.github.io/quacc/dev/contributing.html#guidelines)
of the contributing guide. Don't lie! 😉
- [ ] My PR is on a custom branch and is _not_ named `main`.
- [ ] I have added relevant, comprehensive [unit
tests](https://quantum-accelerators.github.io/quacc/dev/contributing.html#unit-tests).

### Notes

- Your PR will likely not be merged without proper and thorough tests.
- If you are an external contributor, you will see a comment from
[@buildbot-princeton](https://github.com/buildbot-princeton). This is
solely for the maintainers.
- When your code is ready for review, ping one of the [active
maintainers](https://quantum-accelerators.github.io/quacc/about/contributors.html#active-maintainers).
@Andrew-S-Rosen Andrew-S-Rosen reopened this Mar 3, 2024
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Andrew-S-Rosen commented Mar 3, 2024 •
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Reopening this issue because it's not fully solved just yet. See here. Will update with more details.

Edit: Seems like the issue is with tests/dask/test_espresso_recipes.py::test_phonon_grid_qplot.

The CRASH files indicate:


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         0
     from seqopn : error #        99
     error opening ./_ph0/pwscf.q_1/pwscf.recover
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Files:
test_run.zip

@tomdemeyere: if you have any ideas, I'm all ears!

@tomdemeyere
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tomdemeyere commented Mar 3, 2024 •
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Reopening this issue because it's not fully solved just yet. See here. Will update with more details.

Edit: Seems like the issue is with tests/dask/test_espresso_recipes.py::test_phonon_grid_qplot.

The CRASH files indicate:




 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     task #         0

     from seqopn : error #        99

     error opening ./_ph0/pwscf.q_1/pwscf.recover

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Files:

test_run.zip

@tomdemeyere: if you have any ideas, I'm all ears!

Ah, weird, do you have an idea why this was not showing up in the test of my previous PR? (knowing this might help me deal with it)

EDIT: stupid question sorry, I got it I didn't run test on the proper branch

@Andrew-S-Rosen Andrew-S-Rosen mentioned this issue Mar 3, 2024
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ESPRESSO: fix failing dask tests when CHDIR: False tomdemeyere/quacc
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@Andrew-S-Rosen @tomdemeyere