add missing dependencies needed by aiida-core for the RESTapi and for atomic_tools + change toolchain to from `gfbf/2023a` to `foss/2023a` by Crivella · Pull Request #24238 · easybuilders/easybuild-easyconfigs

Crivella · 2025-10-14T13:02:02Z

Added dependencies required by the CLI verdi restapi subcommand
Added extra dependencies from [atomic_tools]. Replaces: {tools}[foss/2023a] aiida-atomictools #20458
Removed verdi status sanity check as it could fail if some non mandatory services are not found with an existing profile under $HOME/.aiida

Notes

I am not adding a verdi restapi check as the --help would not fail even without deps and properly testing it requires having a profile setup

Crivella · 2025-10-14T13:02:21Z

@boegelbot please test @ jsc-zen3

Crivella · 2025-10-14T13:04:48Z

Test report by @Crivella
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
crivella-desktop - Linux Ubuntu 22.04.5 LTS (Jammy Jellyfish), x86_64, 13th Gen Intel(R) Core(TM) i9-13900K (skylake), Python 3.11.13
See https://gist.github.com/Crivella/451bf10e52cf8725dc570a60bd2729fa for a full test report.

boegelbot · 2025-10-14T13:10:10Z

@Crivella: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=24238 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_24238 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 8363

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 · 2025-10-14T13:19:10Z

Test report by @boegelbot
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.6, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/51dda3568987f4a1b7948311beb657b8 for a full test report.

Crivella · 2025-10-14T13:21:34Z

Test report by @Crivella
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
crivella-desktop - Linux Ubuntu 22.04.5 LTS (Jammy Jellyfish), x86_64, 13th Gen Intel(R) Core(TM) i9-13900K (skylake), Python 3.11.13
See https://gist.github.com/Crivella/8637f08ad5b7725881c8ae5666ddc14e for a full test report.

Crivella · 2025-10-14T13:28:52Z

Test report by @Crivella
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
crivella-desktop - Linux Ubuntu 22.04.5 LTS (Jammy Jellyfish), x86_64, 13th Gen Intel(R) Core(TM) i9-13900K (skylake), Python 3.11.13
See https://gist.github.com/Crivella/436910abd191d7f82d4e768ea1965713 for a full test report.

Crivella · 2025-10-14T13:29:23Z

@boegelbot please test @ jsc-zen3

boegelbot · 2025-10-14T13:30:09Z

@Crivella: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=24238 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_24238 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 8364

Test results coming soon (I hope)...

Details

- notification for comment with ID 3401870304 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).

boegelbot · 2025-10-14T13:40:49Z

Test report by @boegelbot
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.6, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/6498a56189e076196be797550414e5c9 for a full test report.

boegel · 2025-10-14T18:06:10Z

@@ -82,7 +111,6 @@ exts_list = [

 sanity_check_commands = [
    'verdi --help',
-    'verdi status',


@Crivella Why was this removed?

What it does to check the status can depend on what you have in $HOME/.aiida
If you have already a profile it can fail for various reason, eg RabbitMQ or Postgres setup but not running.

We would need a more dedicated integration testing to use.
When i first made the EC i did not have trouble with it as i was starting with an empty profile.

One alternative could be to point AIIDA_HOME to a tmpdir but not sure i would rely on it still

OK, verdi --help should be good enough anyway, thanks for clarifying

boegel · 2025-10-14T19:29:06Z

Test report by @boegel
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node3512.doduo.os - Linux RHEL 9.6, x86_64, AMD EPYC 7552 48-Core Processor (zen2), Python 3.9.21
See https://gist.github.com/boegel/e19e24da936ce6d1dc81f17b83603ac8 for a full test report.

boegel

lgtm

boegel · 2025-10-15T08:22:35Z

Going in, thanks @Crivella!

Added deps needed by aiida for the RESTapi

dffaf56

Crivella added enhancement 2023a labels Oct 14, 2025

github-actions Bot added the change label Oct 14, 2025

Also added extra deps from atomic_tools

d3d9768

Crivella changed the title ~~Added deps needed by aiida for the RESTapi~~ Added deps needed by aiida for the RESTapi and for atomic_tools Oct 14, 2025

Add missing deps and move to foss due to pymatgen

2a915c3

Crivella removed the change label Oct 14, 2025

Crivella added the ready-to-review label Oct 14, 2025

Crivella added this to the next release (5.2.0?) milestone Oct 14, 2025

boegel changed the title ~~Added deps needed by aiida for the RESTapi and for atomic_tools~~ add missing dependencies needed by aiida-core for the RESTapi and for atomic_tools + change toolchain to from gfbf/2023a to foss/2023a Oct 14, 2025

boegel reviewed Oct 14, 2025

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boegel approved these changes Oct 15, 2025

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boegel added change and removed ready-to-review labels Oct 15, 2025

boegel merged commit 65208af into easybuilders:develop Oct 15, 2025
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boegel mentioned this pull request Oct 15, 2025

{tools}[foss/2023a] aiida-atomictools #20458

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Crivella deleted the feature-aiida_rest branch October 15, 2025 08:36

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Crivella commented Oct 14, 2025 •

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