{bio}[foss/2021b] AlphaFold v2.3.0 w/ Python 3.9.6 + CUDA 11.4.1

[ThomasHoffmann77]

(created using eb --new-pr)
requires:

• {bio}[foss/2021b] OpenMM v7.5.1 w/ Python 3.9.6 #16870
• {tools}[foss/2021b] jax v0.3.23 w/ Python 3.9.6 + CUDA 11.4.1 #16871

[nortex]

Are there any estimates when AlphaFold 2.3.0 / 2.3.1 will be available as easyconfig?

[boegel]

@nortex I'm actively looking into getting this PR merged now...
I'll try and also look into AlphaFold 2.3.1 (probably using foss/2022a)

[nortex]

@nortex I'm actively looking into getting this PR merged now... I'll try and also look into AlphaFold 2.3.1 (probably using foss/2022a)

Also for CUDA support?

[boegel]

@nortex I'm actively looking into getting this PR merged now... I'll try and also look into AlphaFold 2.3.1 (probably using foss/2022a)

Also for CUDA support?

CUDA support is important for AlphaFold, so that's the goal, yes

[boegel]

Test report by @boegel
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node3104.skitty.os - Linux RHEL 8.6, x86_64, Intel(R) Xeon(R) Gold 6140 CPU @ 2.30GHz (skylake_avx512), Python 3.6.8
See https://gist.github.com/beba35581cc5a767dcff9662e2828e4b for a full test report.

[boegel]

@boegelbot please test @ generoso

[boegelbot]

@boegel: Request for testing this PR well received on login1

PR test command 'EB_PR=16874 EB_ARGS= EB_CONTAINER= /opt/software/slurm/bin/sbatch --job-name test_PR_16874 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

• exit code: 0
• output:

Submitted batch job 10385

Test results coming soon (I hope)...

Details

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Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

[boegelbot]

Test report by @boegelbot
SUCCESS
Build succeeded for 2 out of 2 (1 easyconfigs in total)
cns2 - Linux Rocky Linux 8.5, x86_64, Intel(R) Xeon(R) CPU E5-2667 v3 @ 3.20GHz (haswell), Python 3.6.8
See https://gist.github.com/13f365e34a1ca53c688b64c147be5d9b for a full test report.

[boegel]

lgtm

[boegel]

Going in, thanks @ThomasHoffmann77!