Support AiiDA 2.0

[ltalirz]

No description provided.

[csadorf]

@ltalirz What is the current status on this? Are there any blockers? What can we do to help move this forward?

[ltalirz]

if all the prerequisites from #240 are checked, then please update this PR and go ahead with merging

[csadorf]

Suggested change

	FROM aiidateam/aiida-core@sha256:3b17bdcbb9f320aa4fe9afe8ff2248bfc07181e2ae9ac44790cf4c116a495f0b
	FROM aiidateam/aiida-core:2.0.1

[csadorf]

Suggested change

	#aiidalab==21.11.1
	git+https://github.com/ltalirz/aiidalab@41c362318b01aff27162fe4a9610962a01ed2a5e#egg=aiidalab
	aiidalab==22.6.0

[csadorf]

Suggested change

	#aiidalab-widgets-base==1.1.1
	git+https://github.com/aiidalab/aiidalab-widgets-base@e44c9434e97775c9d997bdd94134c6214e20a935#egg=aiidalab-widgets-base
	aiidalab-widgets-base==1.3.3

[csadorf]

The tests are failing, because the init script tries to run reentry scan which is no longer required for AiiDA 2.0. There might be other issues that need to be addressed. I can try to take care of that however it will have to wait until later this week.

@yakutovicha @ltalirz Would one of you be available to look into addressing the test failures? Some of those might need to be addressed in upstream packages aiidateam/aiida-core and/or aiidateam/aiida-prerequisites.

[ltalirz]

Not sure but could this be an issue of the build cache on github actions?

aiidalab-docker-stack/.github/workflows/build_and_test_on_pr.yml

Lines 28 to 34 in 9639af1

	- name: Cache Docker layers
	uses: actions/cache@v2
	with:
	path: /tmp/.buildx-cache
	key: ${{ runner.os }}-buildx-${{ github.sha }}
	restore-keys: |
	${{ runner.os }}-buildx-

aiida-core no longer contains "reentry scan" anywhere https://github.com/aiidateam/aiida-core/search?q=%22reentry+scan%22

[ltalirz]

No reentry here https://github.com/aiidateam/aiida-core/blob/main/.docker/opt/configure-aiida.sh

[ltalirz]

I don't get it though since we are explicitly requesting a recent aiida-core image version.
And the code was already gone in v2.0.1 https://github.com/aiidateam/aiida-core/blob/v2.0.1/.docker/opt/configure-aiida.sh

Perhaps a wrong image was pushed to aiida-core:2.0.1?

[ltalirz]

Nope

$ docker run -it  aiidateam/aiida-core:2.0.1 bash
root@21b8efe86b3c:/# grep reentry /opt/configure-aiida.sh
root@21b8efe86b3c:/#

Cache then maybe? I don't have a great idea... @yakutovicha can you give a look?

[csadorf]

It's probably because the aiidalab package runs reentry scan during the app (dependency) installation. @yakutovicha Can you create an aiida-2.0 branch for the aiidalab package that requires aiida-core 2.x and where this is removed?

[yakutovicha]

I will have a look, thanks for the information.

[csadorf]

I will have a look, thanks for the information.

Great, thank you. We can keep track of it here: aiidalab/aiidalab#287

[csadorf]

Likely superseded by #254 .

[ltalirz]

closing in favor of #254 (comment)