aiida-with-gromacs

A container aimed at making the PSDI toolchain simpler to use by incorporating AiiDA, PostGRES, RabbitMQ, GROMACS and aiida-gromacs all into a single container.

Run instructions

TODO: This needs better examples.

docker run -it harbor.stfc.ac.uk/biosimulation-cloud/aiida-with-gromacs:v0.0.13 bash

Multiarch builds

Set up binfmt to bring the multiarch support.

docker run --privileged --rm tonistiigi/binfmt --install all sudo apt-get install -y qemu qemu-user-static

Create a multiarch builder for buildx.

docker buildx create --name psdi-builder --bootstrap --use

Check that the architectures show in the builder.

docker buildx ls

Build container

docker buildx bake -f build.json -f docker-bake.hcl --load