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EmpaEconversion / aiidalab-aurora

AiiDAlab app for the Aurora BIG-MAP Stakeholder initiative
https://aiidalab-aurora.readthedocs.io/en/latest/
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Integrate AiiDAlab #2

Open lorisercole opened 2 years ago

lorisercole commented 2 years ago

See aiidalab branch.

Problems I encountered so far:

UPDATE: AiiDAlab <= v22.08.1 supports AiiDA 1.6.x AiiDAlab >= v2022.1001 supports AiiDA 2+

danielhollas commented 1 year ago

Hi @lorisercole,

FYI I just tried to install the Aurora app (version 0.4) in the new AiiDAlab Docker stack (see https://github.com/aiidalab/aiidalab-docker-stack/), and the installation fails when the pip tries to install the dependencies.

$ aiidalab install aurora
Collecting apps matching requirements... Done.

Would install:

  App     Version    Path
  ------  ---------  ------------------------
  aurora  0.4.0      /home/jovyan/apps/aurora

Proceed? [Y/n]: y
Processing /home/jovyan/apps/aurora
  Preparing metadata (setup.py): started
  Preparing metadata (setup.py): finished with status 'done'
Requirement already satisfied: aiidalab>=21.09.0 in /opt/conda/lib/python3.9/site-packages (from aurora==0.4.0) (22.11.0)
ERROR: Could not find a version that satisfies the requirement aiida-aurora>=0.3.1 (from aurora) (from versions: 0.1.0a0, 0.2.0)
ERROR: No matching distribution found for aiida-aurora>=0.3.1
Error: Failed to install 'aurora' (version=0.4.0) at '/home/jovyan/apps/aurora', due to error: Failed to install dependencies.

It looks like the reason is that the last version of aiida-aurora package published on PyPI is 0.2. https://pypi.org/project/aiida-aurora/

UPDATE: AiiDAlab <= v22.08.1 supports AiiDA 1.6.x AiiDAlab >= v2022.1001 supports AiiDA 2+

The crucial thing to note here is that specifying the aiidalab version is not enough, because for AiiDA 2+ we have a completely new Docker stack (per link above).

Also, if you depend on aiida-core, it would help us very much if you could specify that dependency in your setup.cfg. Thanks!