Customised docker image for running calculation out-of-box

[unkcpz]

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

• pre-commit fixes

[mbercx]

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

[unkcpz]

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]

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.