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Enable task farming for falcon and isambard3#234

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GaryLZW wants to merge 19 commits intotamm-cci:mainfrom
GaryLZW:task_farming_falcon
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Enable task farming for falcon and isambard3#234
GaryLZW wants to merge 19 commits intotamm-cci:mainfrom
GaryLZW:task_farming_falcon

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@GaryLZW
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@GaryLZW GaryLZW commented Feb 23, 2026

A first attempt to make task farming work on falcon and isambard3, as discussed here #231.

These code passed a simple test case I used, but more testing may be needed.

Major changes are listed here.

  1. Update the way of building socket calculator for ase >=3.23.0 if a directory other than cwd is required.
  2. Use srun on falcon to enable task farming. Manually adding export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so to submission script is required though.

Note on the memory arguments for task farming on falcon:

I tested adding this --mem=$SLURM_MEM_PER_NODE to the cpu commands, and it fails with "invaild --mem argument" error.
Letting Slurm quietly bind cpu to memory before task runs (default behaviour) worked for my test.

@logsdail
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@GaryLZW do you want to do the srun fix as a separate branch, so it can be disentangled in future issues? You can just link a new branch to the old issue #220

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codecov bot commented Feb 24, 2026

Codecov Report

✅ All modified and coverable lines are covered by tests.

📢 Thoughts on this report? Let us know!

@GaryLZW GaryLZW requested review from ikowalec and logsdail April 1, 2026 11:29
@GaryLZW
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GaryLZW commented Apr 1, 2026

I have used this for a while and didn't run into bugs, so I think it is okay to merge now.

Somehow the CI test still try Python 3.7 and 3.8 though

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2 participants