Force mpi4py < 4 in Dockerfile due to shifter problem

[landreman]

This should address #455

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 92.35%. Comparing base (27a76cf) to head (b1d9931).
Report is 2 commits behind head on master.

Additional details and impacted files

@@            Coverage Diff             @@
##           master     #456      +/-   ##
==========================================
- Coverage   92.66%   92.35%   -0.32%     
==========================================
  Files          78       78              
  Lines       14514    14514              
==========================================
- Hits        13450    13404      -46     
- Misses       1064     1110      +46     

Flag	Coverage Δ
unittests	92.35% <ø> (-0.32%)	⬇️

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[mbkumar]

Nersc is moving away from shifter to Podman. Should we attempt to do the same?

…

On Tue, Nov 12, 2024, 4:25 PM codecov[bot] ***@***.***> wrote: Codecov <https://app.codecov.io/gh/hiddenSymmetries/simsopt/pull/456?dropdown=coverage&src=pr&el=h1&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=hiddenSymmetries> Report All modified and coverable lines are covered by tests ✅ Project coverage is 92.35%. Comparing base (27a76cf) <https://app.codecov.io/gh/hiddenSymmetries/simsopt/commit/27a76cfa0330a312e50881860ce5ccaeadef14a9?dropdown=coverage&el=desc&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=hiddenSymmetries> to head (b1d9931) <https://app.codecov.io/gh/hiddenSymmetries/simsopt/commit/b1d993140e11fff963f6757af96e9b1075c8e4fb?dropdown=coverage&el=desc&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=hiddenSymmetries> . Additional details and impacted files @@ Coverage Diff @@## master #456 +/- ## ==========================================- Coverage 92.66% 92.35% -0.32% ========================================== Files 78 78 Lines 14514 14514 ==========================================- Hits 13450 13404 -46 - Misses 1064 1110 +46 Flag <https://app.codecov.io/gh/hiddenSymmetries/simsopt/pull/456/flags?src=pr&el=flags&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=hiddenSymmetries> Coverage Δ unittests <https://app.codecov.io/gh/hiddenSymmetries/simsopt/pull/456/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=hiddenSymmetries> 92.35% <ø> (-0.32%) ⬇️ Flags with carried forward coverage won't be shown. Click here <https://docs.codecov.io/docs/carryforward-flags?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=hiddenSymmetries#carryforward-flags-in-the-pull-request-comment> to find out more. ☔ View full report in Codecov by Sentry <https://app.codecov.io/gh/hiddenSymmetries/simsopt/pull/456?dropdown=coverage&src=pr&el=continue&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=hiddenSymmetries> . 📢 Have feedback on the report? Share it here <https://about.codecov.io/codecov-pr-comment-feedback/?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=hiddenSymmetries> . — Reply to this email directly, view it on GitHub <#456 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AA62VEEDBT42XP6NXFYV2ZD2AJW5ZAVCNFSM6AAAAABRU6W4OKVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDINZRGYYTKNRVGY> . You are receiving this because your review was requested.Message ID: ***@***.***>

[daringli]

How would I create (or where do I find?) a shifter container from this pull request so I can try it out on perlmutter?

[mbkumar]

I don't think the built Docker image is uploaded to Docker. You can copy the Dockerfile and try building the image somewhere and then copy the image to Perlmutter. Bharat Medasani

…

On Tue, Nov 12, 2024 at 5:39 PM daringli ***@***.***> wrote: How would I create (or where do I find?) a shifter container from this pull request so I can try it out on perlmutter? — Reply to this email directly, view it on GitHub <#456 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AA62VEAEAKSIDOWHZIAGTEL2AJ7SXAVCNFSM6AAAAABRU6W4OKVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDINZRG4ZTONBYGI> . You are receiving this because your review was requested.Message ID: ***@***.***>

[landreman]

How would I create (or where do I find?) a shifter container from this pull request so I can try it out on perlmutter?

I created a branch ml/shifter_mpi4py_fix2 which triggers the docker build in github actions and should push the updated container hiddensymmetries/simsopt:test to docker hub. It's running now and should push the container in about half an hour, if it works.

[mbkumar]

Matt, The one for branches runs all the times. It's not a big deal, but if you can add an if clause that would be great. Bharat Medasani

…

On Tue, Nov 12, 2024 at 8:05 PM Matt Landreman ***@***.***> wrote: How would I create (or where do I find?) a shifter container from this pull request so I can try it out on perlmutter? I created a branch ml/shifter_mpi4py_fix2 which triggers the docker build in github actions and should push the updated container hiddensymmetries/simsopt:test to docker hub. It's running now <https://github.com/hiddenSymmetries/simsopt/actions/runs/11808542318/job/32897281638> and should push the container in about half an hour, if it works. — Reply to this email directly, view it on GitHub <#456 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AA62VEABPR373BW4KEA6KP32AKQWZAVCNFSM6AAAAABRU6W4OKVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDINZSGA3DOOBQG4> . You are receiving this because your review was requested.Message ID: ***@***.***>

[daringli]

I can confirm that running with
#SBATCH --image=hiddensymmetries/simsopt:test
on perlmutter works.

[landreman]

Matt, The one for branches runs all the times. It's not a big deal, but if you can add an if clause that would be great.

The ml/shifter_mpi4py_fix2 isn't intended to merge in to master - it was just a hack to build and push the container once to test it, and we'll never use that branch again. In ml/shifter_mpi4py_fix without the 2 at the end, the container is never pushed to docker hub for branches.