Dockerfile.nvhpc

FROM nvcr.io/nvidia/nvhpc:25.7-devel-cuda12.9-ubuntu22.04

# Install Python 3.11 and essential packages
RUN apt-get update && apt-get install -y \
    software-properties-common \
    make \
    git \
    wget \
    curl \
    && add-apt-repository ppa:deadsnakes/ppa \
    && apt-get update && apt-get install -y \
    python3.11 \
    python3.11-dev \
    python3.11-distutils \
    python3-pip \
    libgeos-dev \
    libhdf5-serial-dev \
    netcdf-bin \
    libnetcdf-dev \
    libproj-dev \
    proj-bin \
    proj-data \
    && rm -rf /var/lib/apt/lists/*

# Set Python 3.11 as default python3
RUN update-alternatives --install /usr/bin/python3 python3 /usr/bin/python3.11 1 \
    && update-alternatives --install /usr/bin/python python /usr/bin/python3.11 1

RUN python3 -m pip install --upgrade pip setuptools wheel

# Set NVHPC compilers as default (PATH and LD_LIBRARY_PATH already set by base image)
ENV CC=nvc
ENV CXX=nvc++
ENV FC=nvfortran

COPY . /pace

RUN cd /pace && \
    NOSWITCHERROR=1 \
    CFLAGS="-noswitcherror" \
    CXXFLAGS="-noswitcherror" \
    python3 -m pip install .[test]

RUN cd / && \
    git clone https://github.com/ai2cm/fv3net

ENV CFLAGS="-I/usr/include -DACCEPT_USE_OF_DEPRECATED_PROJ_API_H=1"

# Install additional packages with CUDA support
RUN python3 -m pip install --no-cache-dir \
    matplotlib==3.10.0 \
    ipyparallel==8.4.1 \
    jupyterlab==3.4.4 \
    shapely==1.8.5 \
    cartopy==0.23.0 \
    jupyterlab_code_formatter==1.5.2 \
    isort==5.10.1 \
    black==22.3.0 \
    cupy-cuda12x \
    /fv3net/external/vcm

ENV PYTHONPATH=/fv3net/external/fv3viz:/pace/external/gt4py/src

# NVHPC MPI environment variables
ENV OMPI_ALLOW_RUN_AS_ROOT=1
ENV OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1

# CUDA environment variables
ENV CUDA_HOME=/opt/nvidia/hpc_sdk/Linux_x86_64/25.7/cuda
ENV PATH="${CUDA_HOME}/bin:${PATH}"
ENV LD_LIBRARY_PATH="${CUDA_HOME}/lib64:${LD_LIBRARY_PATH}"