{bio}[fosscuda/2020b] AlphaFold v2.1.1 w/ Python 3.8.6

[ThomasHoffmann77]

(created using eb --new-pr)

[terjekv]

Test report by @terjekv
SUCCESS
Build succeeded for 25 out of 25 (1 easyconfigs in total)
ninhursaga.uio.no - Linux RHEL 8.4, x86_64, Intel(R) Xeon(R) Silver 4216 CPU @ 2.10GHz (cascadelake), 1 x NVIDIA Tesla T4, 495.29.05, Python 3.6.8
See https://gist.github.com/6531ad6e8f59c40eb7972cc045ad13d8 for a full test report.

[SebastianAchilles]

@boegelbot please test @ generoso

[boegelbot]

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

PR test command 'EB_PR=14273 EB_ARGS= /opt/software/slurm/bin/sbatch --job-name test_PR_14273 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

• exit code: 0
• output:

Submitted batch job 7208

Test results coming soon (I hope)...

Details

- notification for comment with ID 960592674 processed

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).

[SebastianAchilles]

Test report by @SebastianAchilles
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
rocky8-eb - Linux rocky linux 8.4, x86_64, Intel(R) Core(TM) i7-6900K CPU @ 3.20GHz (broadwell), Python 3.6.8
See https://gist.github.com/d82cb40b903d63efec42ea93ded9b018 for a full test report.

[boegelbot]

Test report by @boegelbot
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
cnx1 - Linux rocky linux 8.4, x86_64, Intel(R) Xeon(R) CPU E5-2690 v3 @ 2.60GHz (haswell), Python 3.6.8
See https://gist.github.com/a3118b8d6c5f4eda5a94c2ec1e9bccea for a full test report.

[boegel]

@ThomasHoffmann77 This was also added to the easyconfig for AlphaFold 2.0.1 (it's not in the AlphaFold 2.0.0 easyconfig), but why is it needed, can you clarify (perhaps with a comment in the easyconfig itself above this line)?

Also, why is it not specific to a particular component? Like this, it applies to all components, is that intentional?

[boegel]

Actually, that's not entirely correct: the configopts value is set to include this for all components, but configopts is totally ignored by the PythonPackage easyblock, so this actually only applies to the OpenMM component.
So, it would be better to specify this via 'configopts': ... for the OpenMM component specifically, to make that clear (along with a comment to clarify why it is required at all).

[akesandgren]

It is not generically needed. We didn't need it in our install. So if @ThomasHoffmann77 need it they should handled that in a hook.

[ThomasHoffmann77]

@boegel @akesandgren The line is a leftover from our configuration. I forgot to remove it. We require the line on our system, because we build on nodes missing the Nvidia drivers.

[boegel]

Test report by @boegel
FAILED
Build succeeded for 0 out of 1 (1 easyconfigs in total)
node3144.skitty.os - Linux centos linux 7.9.2009, x86_64, Intel(R) Xeon(R) Gold 6140 CPU @ 2.30GHz (skylake_avx512), Python 3.6.8
See https://gist.github.com/91010835c5ed434dc0e98cb56c13412f for a full test report.

edit: caused by no longer specifying -DCUDA_CUDA_LIBRARY=${EBROOTCUDA}/lib64/stubs/libcuda.so as configuration option for OpenMM, and building AlphaFold with fosscuda on a non-GPU node:

CMake Error: The following variables are used in this project, but they are set to NOTFOUND.
Please set them or make sure they are set and tested correctly in the CMake files:
CUDA_CUDA_LIBRARY (ADVANCED)

[boegel]

Test report by @boegel
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node3301.joltik.os - Linux centos linux 7.9.2009, x86_64, Intel(R) Xeon(R) Gold 6242 CPU @ 2.80GHz (cascadelake), 1 x NVIDIA NVIDIA Tesla V100-SXM2-32GB, 465.19.01, Python 3.6.8
See https://gist.github.com/58907494f2386d281d5c26c1f3c24dd2 for a full test report.