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Added Drexel University Picotte template. #561

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merged 11 commits into from
Sep 27, 2021

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erinvchen
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@erinvchen erinvchen commented Aug 5, 2021

Description

We added a template.

Motivation and Context

We're using this for simulations on the Picotte cluster.

Types of Changes

  • Documentation update
  • Bug fix
  • New feature
  • Breaking change1

1The change breaks (or has the potential to break) existing functionality.

Checklist:

If necessary:

  • I have updated the API documentation as part of the package doc-strings.
  • I have created a separate pull request to update the framework documentation on signac-docs and linked it here.
  • I have updated the changelog.

@erinvchen erinvchen requested review from a team as code owners August 5, 2021 17:53
@erinvchen erinvchen requested review from bdice and SchoeniPhlippsn and removed request for a team August 5, 2021 17:53
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bdice commented Aug 5, 2021

I worked on this with @erinvchen during office hours. I'm planning to make a few small changes to add this to the signac-flow docs.

@bdice bdice added the environments Extending or updating supported environments label Aug 16, 2021
@bdice bdice added this to the v0.16.0 milestone Aug 16, 2021
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bdice commented Aug 16, 2021

@erinvchen Could you add yourself to the list of contributors? That's the last step needed for this PR.

@glotzerlab/signac-committers This is ready for review. Since I helped write this, could I ask another committer to review this template? @erinvchen has verified that it works on the Picotte cluster for CPU and GPU submissions.

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This needs a second review but I think it is ready to merge, aside from adding @erinvchen to the contributors list. The docs appear to render correctly.

The link to the cluster documentation is not publicly accessible - I think it may require Drexel network access. However, this is the canonical source for cluster information (@erinvchen screen-shared with me while we wrote the template). I think it's fine to leave the link as-is.

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codecov bot commented Aug 16, 2021

Codecov Report

Merging #561 (8a3dbf2) into master (eb87cc5) will increase coverage by 0.18%.
The diff coverage is 81.81%.

❗ Current head 8a3dbf2 differs from pull request most recent head 857d6af. Consider uploading reports for the commit 857d6af to get more accurate results
Impacted file tree graph

@@            Coverage Diff             @@
##           master     #561      +/-   ##
==========================================
+ Coverage   77.51%   77.70%   +0.18%     
==========================================
  Files          30       31       +1     
  Lines        3046     3054       +8     
  Branches      577      577              
==========================================
+ Hits         2361     2373      +12     
+ Misses        529      525       -4     
  Partials      156      156              
Impacted Files Coverage Δ
flow/environments/drexel.py 80.00% <80.00%> (ø)
flow/environments/__init__.py 100.00% <100.00%> (ø)
flow/project.py 79.16% <0.00%> (+0.38%) ⬆️

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csadorf commented Aug 16, 2021

The link to the cluster documentation is not publicly accessible - I think it may require Drexel network access. However, this is the canonical source for cluster information (@erinvchen screen-shared with me while we wrote the template). I think it's fine to leave the link as-is.

@bdice Maybe add a quick note about this wherever the URL appears just so that users and future developers are not confused.

@bdice bdice changed the title Added Drexel Picotte template. Added Drexel University Picotte template. Aug 16, 2021
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bdice commented Aug 19, 2021

@erinvchen Can you add yourself to the contributors list? Then we can merge and release this PR.

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I think when multiple GPU nodes are requested this will incorrectly assign the tasks per node.

{% set nn = nn|default((nn_cpu, nn_gpu)|max, true) %}
{% if partition == 'gpu' %}
#SBATCH --nodes={{ nn|default(1, true) }}
#SBATCH --ntasks-per-node={{ (gpu_tasks, cpu_tasks)|max }}
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Does this correctly handle multi node GPU submissions?

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@b-butler Perhaps not — are you thinking that we are missing “divide tasks by the computed number of nodes and round up”? If you see something else, please clarify.

I believe this logic is copied from other templates so we should check carefully.

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Yes, we do this below for the dft partition. We do this in GreatLake's template, but I think we also error there. However, we don't deal with multi node submissions there since we don't have enough resource assess for that. An example of the other is the Expanse template.

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This will be handled separately in #566.

@b-butler b-butler removed this from the v0.16.0 milestone Aug 20, 2021
@b-butler b-butler added this to the v0.17.0 milestone Aug 20, 2021
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@erinvchen will you have time to implement these changes.

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👍

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bdice commented Sep 27, 2021

@erinvchen We're going to merge this once tests pass - feel free to add yourself to the contributors list later, if you wish.

@bdice bdice enabled auto-merge (squash) September 27, 2021 16:32
@bdice bdice merged commit 4a18537 into glotzerlab:master Sep 27, 2021
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4 participants