Small dev container refactor#489
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eimrek wants to merge 13 commits into
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eimrek
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nabbelbabbel and
wavefunction91
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Pull request overview
This PR refactors the VS Code devcontainer setup to reduce per-container startup work by moving “static” environment provisioning into the image build, and to support a two-step development workflow (build/install C++ first, then build/install the Python package against it). This aligns with the devcontainer improvements requested in issue #485.
Changes:
- Replace the per-create
venv.shbootstrap with a Dockerfile-built Python venv plus dev dependencies, and a newpost_create.shthat builds/installs C++ then installs the Python package. - Add Dev Container Features for Node.js and Rust (replacing nvm/rustup logic previously in
venv.sh). - Commit
devcontainer-lock.jsonto pin feature versions.
Reviewed changes
Copilot reviewed 6 out of 6 changed files in this pull request and generated 3 comments.
Show a summary per file
| File | Description |
|---|---|
| INSTALL.md | Adds a “Develop” step describing the new two-phase C++ + Python devcontainer workflow. |
| .devcontainer/scripts/venv.sh | Removes the old per-create script that created the venv and installed tools/deps. |
| .devcontainer/scripts/post_create.sh | New post-create script to build/install C++ and then install the Python package. |
| .devcontainer/Dockerfile | Creates a venv during image build and pre-installs dev dependencies. |
| .devcontainer/devcontainer.json | Switches postCreateCommand to the new script; adds Node/Rust features. |
| .devcontainer/devcontainer-lock.json | Pins devcontainer feature versions/digests for reproducibility. |
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Detailed Coverage ReportsC++ Coverage DetailsPython Coverage DetailsPybind11 Coverage Details |
wavefunction91
approved these changes
May 26, 2026
wavefunction91
requested changes
May 26, 2026
| # Build C++ and install to /usr/local | ||
| cmake -S cpp -B cpp/build -G Ninja | ||
| cmake --build cpp/build | ||
| sudo cmake --install cpp/build |
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Just noticed this - this will install to a global location. This will preclude local builds of the code
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thanks for the note. switched to a non-sudo install.
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@wavefunction91 sorry for the delay, testing the full build took a while. Apart from the non-sudo c++ qdk-chemistry install, few other small changes: I added the I also set
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As memory requirements on compile are an issue in practice, I'd rather remove the parallelization and have that require an explicit request if we want to ensure maximum stability. |
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thanks @nabbelbabbel for the feedback Ok, sure, happy to revert the But if we do set the value in the docker image, users can always override this in their container. Also note that for installing the cpp dependencies, i think we hardcode 4 cores for libint: |
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fixes #485
1st commit addresses point 1 (moving static installs to the image build).
For point 2, I set up the separate C++ and python installation that seems to work well for me. But I do understand that different users might want to set up their environment in different ways, so I could also revert this change (and use the single
pip installcommand).devcontainer-lock.jsonalso seems to be committed conventionally, added that as well.