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Developing Quantum Mobile

Code style

Code style is tested using pre-commit:

pip install pre-commit
pre-commit run --all

Updating the documentation

pip install tox
# to build from scratch
tox -e docs-clean
# to update the build (faster, doesn't remove existing build)
tox -e docs-update
# to start a live server (reloads automatically on changes to documentation)
tox -e docs-live

Testing a build on GH Actions

Pushing a commit to main or a PR on GitHub will trigger a pre-commit test and a Docker-based build test on GitHub Actions. The build test runs Ansible provisioning in Docker containers on both ARM64 (ubuntu-24.04-arm) and AMD64 (ubuntu-latest) architectures.

You can also trigger a full build test of either the vagrant or docker builds, by pushing a git tag prefixed vagrant- or docker-.

To trigger this build test when working on a PR, you can create a tag locally (on the PR branch), then push it to GitHub:

git tag -a vagrant-test1 -m "Test the full vagrant build"
git tag -a docker-test1 -m "Test the full Docker build"
git push --follow-tags

The docker build will also push the final image to https://hub.docker.com/r/marvelnccr/quantum-mobile, under the tag develop.

Supported codes

Below is a list of codes we aim to support in Quantum Mobile, with some useful links/details. Architecture support refers to linux-aarch64 (ARM64) availability on conda-forge (as of March 2026).

Code Releases Conda-forge aarch64
ABINIT GitHub abinit / feedstock ❌
BigDFT GitLab bigdft-suite / feedstock ❌
CP2K GitHub cp2k / feedstock ❌
Fleur GitHub fleur / feedstock ❌
NWChem GitHub nwchem / feedstock ✅
Quantum ESPRESSO GitLab qe / feedstock ✅
Siesta GitLab siesta / feedstock ✅
Wannier90 GitHub wannier90 / feedstock ✅
Yambo GitHub yambo / feedstock ✅