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Docker & Apptainer Containers

Kubernetes executes container images based on the Open Container Initiative (OCI) standard. You can build your images using Docker, Podman, or Apptainer / Singularity.

Example: Scientific Python & CUDA Dockerfile

Section titled “Example: Scientific Python & CUDA Dockerfile”

Here is a recommended Dockerfile template with non-root user permissions and PyTorch GPU support:

# Use official NVIDIA PyTorch base image
FROM pytorch/pytorch:2.3.0-cuda12.1-cudnn8-runtime


# Install system utilities and scientific libraries
RUN apt-get update && apt-get install -y --no-install-recommends \
    git \
    curl \
    htop \
    rsync \
    libgl1-mesa-glx \
    && rm -rf /var/lib/apt/lists/*


# Install Python requirements
COPY requirements.txt /tmp/requirements.txt
RUN pip install --no-cache-dir -r /tmp/requirements.txt


# Create non-root research user (UID 1000)
RUN useradd -m -u 1000 scientist
USER scientist
WORKDIR /home/scientist


# Copy project source code
COPY --chown=scientist:scientist . /home/scientist/app


CMD ["python", "app/train.py"]

Building and Pushing to Berkelium Harbor

Section titled “Building and Pushing to Berkelium Harbor”
Terminal window
# Build the container image locally
docker build -t registry.berkelium.lbl.gov/sci-als/synchrotron-model:v1 .


# Log in and push
docker push registry.berkelium.lbl.gov/sci-als/synchrotron-model:v1