Move QE conda install into separate stage #783
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When building the QEApp Docker container,
the Quantum Espresso installation into a conda environment
is a step that's completely independent from the others.
By putting it into a separate Docker build stage,
it can be build in parallel (when using buildkit), as:
DOCKER_BUILDKIT=1 docker build .
| # Install QE into conda environment in /opt/conda | ||
| # This step is independent from the others and can be run in parallel. | ||
| FROM ghcr.io/aiidalab/full-stack:${FULL_STACK_VER} AS qe_conda_env | ||
| ARG QE_VER |
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This is needed so that the variables are passed from the top level.
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Cool, learned. I was always defined in the stage and don't know how to move all ARGs to the front of file.
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Yeah, it's definitely not obvious, took me a while to figure out.
| uv pip install --system --no-cache . && \ | ||
| fix-permissions "${CONDA_DIR}" && \ | ||
| fix-permissions "/home/${NB_USER}" |
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This is not needed since the uv pip install --system does not touch the home directory.
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## main #783 +/- ##
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Coverage 68.28% 68.28%
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Files 45 45
Lines 4143 4143
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Hits 2829 2829
Misses 1314 1314
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| # Install QE into conda environment in /opt/conda | ||
| # This step is independent from the others and can be run in parallel. | ||
| FROM ghcr.io/aiidalab/full-stack:${FULL_STACK_VER} AS qe_conda_env | ||
| ARG QE_VER |
There was a problem hiding this comment.
Cool, learned. I was always defined in the stage and don't know how to move all ARGs to the front of file.
When building the QEApp Docker container, the Quantum Espresso installation into a conda environment is a step that's completely independent from the others. By putting it into a separate Docker build stage, it can be build in parallel (when using buildkit), as:
Also added a
.dockerignorefile. This is important since we're copying the whole directory into the container and we don't want to copy junk inside. Even if we later rungit clean, once the files are copied, that stay in the fs layers.Extracted from #781