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aiidateam / aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO
https://aiida-quantumespresso.readthedocs.io
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Customised docker image for running calculation out-of-box #981

Open unkcpz opened 8 months ago

unkcpz commented 8 months ago

supersede #980 since push to ghcr.io use GITHUB_TOKEN which has no write permission to package for forked PR. Based on https://github.com/aiidateam/aiida-core/pull/6170

Start a QE calculation can be quite straightforward as:

docker run --rm -it ghcr.io/aiidateam/aiida-quantumespresso:pr-981 bash
aiida-quantumespresso calculation launch pw -X pw-7.2@localhost -F SSSP/1.3/PBE/efficiency -S 254 -k 1 1 1
mbercx commented 7 months ago

Thanks @unkcpz! Just for some context: what is the goal here? To run full integration tests via a docker setup?

unkcpz commented 7 months ago

Three goals from my point of view:

  1. As an example to show how to set up a pre-installed computer/code in an image, the use case comes from https://aiida.discourse.group/t/building-docker-image-with-pre-configured-aiida-computer/132
  2. An image for plugin developers that can easily run real calculation without burden of setup, this was mentioned by @bastonero in a slack channel if I remember correctly—pinning @bastonero for comment.
  3. (Not important since there are already the integration tests run real calculations) an advantage I can notice is the image make it a bit easy to reproduce the integration test issue.
bastonero commented 7 months ago

Hi @unkcpz, indeed I once said it'd be great to have something like this. Re testing. I think it is extremely valuable and it can be used as an alternative to the virtual machine, which I think it has even too much stuff and it is (I guess) much more heavy to run.