DOCKER.md

Updating the production.lock file

When you modify environments/production.yml, you need to regenerate the lock file to pin exact versions. This ensures reproducible builds, prevents conda from resolving the environment again. environment/production.lock is then used for 'stable' builds.

# Build the lock file generator image
docker build -f docker/Dockerfile.update-reqs -t openfold3-update-reqs .

# Generate the lock file (linux-64 only for now)
docker run --rm openfold3-update-reqs > environments/production.lock

# Commit the updated lock file
git add environments/production.lock
git commit -m "Update production.lock"

Development images

These images are the biggest but come with all the build tooling, needed to compile things at runtime (Deepspeed)

docker build \
    -f docker/Dockerfile \
    --target devel \
    -t openfold-docker:devel-yaml .

Or more explicitly

docker build \
    -f docker/Dockerfile \
    --build-arg BUILD_MODE=yaml \
    --build-arg CUDA_BASE_IMAGE_TAG=12.1.1-cudnn8-devel-ubuntu22.04 \
    --target devel \
    -t openfold-docker:devel-yaml .

Test images

Build the test image, with additional test-only dependencies

docker build \
    -f docker/Dockerfile \
    --target test \
    -t openfold-docker:test .

Run the unit tests

docker run \
    --rm \
    -v $(pwd -P):/opt/openfold3 \
    -t openfold-docker:test \
    pytest openfold3/tests -vvv

Production images

Build a 'stable' image with all the dependancies exactly pinned (production.lock)

docker build \
    -f docker/Dockerfile \
    --build-arg BUILD_MODE=lock \
    --build-arg CUDA_BASE_IMAGE_TAG=12.1.1-cudnn8-devel-ubuntu22.04 \
    --target devel \
    -t openfold-docker:devel-locked .

For Blackwell image build, see Build_instructions_blackwell.md