Improved Dockerfile

Author: daurer

.github/workflows/container.yml

@@ -35,10 +35,9 @@ jobs:
         id: meta
         uses: docker/metadata-action@v5
         with:
-          images: ghcr.io/${{ github.repository }}
+          images: ghcr.io/${{ github.repository }}_cupy_openmpi
           tags: |
-            type=raw,value=${{ steps.tags.outputs.version }}
-            type=raw,value=latest
+            type=raw,value=v0.9.0
 
       - name: Set up Docker Buildx
         uses: docker/setup-buildx-action@v3
@@ -49,4 +48,6 @@ jobs:
           push: true
           context: .
           tags: ${{ steps.meta.outputs.tags }}
-          target: runtime
+          target: runtime
+          build-args: |
+            PLATFORM=cupy,MPI=openmpi

Dockerfile

@@ -5,7 +5,7 @@ ARG MPI=openmpi
 ARG PLATFORM=cupy
 
 # Select CUDA version
-ARG CUDAVERSION=12.4
+ARG CUDAVERSION=12.8
 
 # Pull from mambaforge and install XML and ssh
 FROM condaforge/mambaforge AS base
@@ -17,57 +17,79 @@ FROM base AS mpi
 ARG MPI
 RUN mamba install -n base -c conda-forge ${MPI}
 
-# Pull from MPI build install core dependencies
+# Pull from MPI build and install core dependencies
 FROM base AS core
-COPY ./dependencies_core.yml ./dependencies.yml
-RUN mamba env update -n base -f dependencies.yml
+RUN mamba install -n base -y -c conda-forge \
+    python numpy scipy h5py pip
 
 # Pull from MPI build and install full dependencies
 FROM mpi AS full
-COPY ./dependencies_full.yml ./dependencies.yml
-RUN mamba env update -n base -f dependencies.yml
+ARG MPI
+RUN mamba install -n base -y -c conda-forge \
+    python numpy scipy matplotlib h5py \ 
+    pyzmq mpi4py[build=*${MPI}*] packaging \
+    pillow pyfftw pyyaml pip
 
 # Pull from MPI build and install accelerate/pycuda dependencies
 FROM mpi AS pycuda
-ARG CUDAVERSION
-COPY ./ptypy/accelerate/cuda_pycuda/dependencies.yml ./dependencies.yml
-COPY ./cufft/dependencies.yml ./dependencies_cufft.yml
-RUN mamba env update -n base -f dependencies.yml && \
-    mamba env update -n base -f dependencies_cufft.yml && \
-    mamba install cuda-version=${CUDAVERSION}
+ARG CUDAVERSION MPI
+RUN mamba install -n base -y -c conda-forge -c nvidia \
+    python numpy scipy matplotlib h5py pyzmq mpi4py[build=*${MPI}*] \
+    pillow pyfftw pyyaml compilers pip \
+    reikna pycuda cuda-nvcc cuda-cudart-dev cuda-version=${CUDAVERSION}
 
 # Pull from MPI build and install accelerate/cupy dependencies
 FROM mpi AS cupy
-ARG CUDAVERSION
-COPY ./ptypy/accelerate/cuda_cupy/dependencies.yml ./dependencies.yml
-COPY ./cufft/dependencies.yml ./dependencies_cufft.yml
-RUN mamba env update -n base -f dependencies.yml && \
-    mamba env update -n base -f dependencies_cufft.yml && \
-    mamba install cuda-version=${CUDAVERSION}
+ARG CUDAVERSION MPI
+RUN mamba install -n base -y -c conda-forge \
+    python numpy scipy matplotlib h5py pyzmq mpi4py[build=*${MPI}*] \
+    pillow pyfftw pyyaml compilers pip \
+    cupy cuda-version=${CUDAVERSION}
+RUN mamba clean -y -a
 
 # Pull from platform specific image and install ptypy 
 FROM ${PLATFORM} AS build
 COPY pyproject.toml ./
 COPY ./templates ./templates
 COPY ./benchmark ./benchmark
-COPY ./cufft ./cufft
 COPY ./ptypy ./ptypy
 RUN pip install .
 
-# For core/full build, no post processing needed
+# For core build, clean up conda env
 FROM build AS core-post
+RUN mamba clean -y -a
+
+# For full build, clean up conda env
 FROM build AS full-post
+RUN mamba clean -y -a
 
 # For pycuda build, install filtered cufft
 FROM build AS pycuda-post
+ARG CUDAVERSION
+RUN mamba install -n base -y -c conda-forge -c nvidia \
+    python cmake>=3.8.0 pybind11 compilers \
+    cuda-nvcc cuda-cudart-dev libcufft-dev libcufft-static cuda-version=${CUDAVERSION}
+COPY ./cufft ./cufft
 RUN pip install ./cufft
+RUN mamba remove -n base -y \
+    cmake pybind11 cuda-nvcc cuda-cudart-dev libcufft-dev libcufft-static
+RUN mamba clean -y -a
 
-# For pycuda build, install filtered cufft
+# For cupy build, install filtered cufft
 FROM build AS cupy-post
+ARG CUDAVERSION
+RUN mamba install -n base -y -c conda-forge -c nvidia \
+    python cmake>=3.8.0 pybind11 compilers \
+    cuda-nvcc cuda-cudart-dev libcufft-dev libcufft-static cuda-version=${CUDAVERSION}
+COPY ./cufft ./cufft
 RUN pip install ./cufft
+RUN mamba remove -n base -y \
+    cmake pybind11 libcufft-dev libcufft-static
+RUN mamba clean -y -a
 
 # Platform specific runtime container
 FROM ${PLATFORM}-post AS runtime
+USER ptypy-user
 
 # Run PtyPy run script as entrypoint
 ENTRYPOINT ["ptypy.cli"]