Adding Dockerfile

.dockerignore

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+/.*
+build
+doc
+tutorial
+extra
+archive
+*.md
+Dockerfile

Dockerfile

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+# Select MPI environment: openmpi or mpich
+ARG MPI=openmpi
+
+# Select Platform: core, full, pycuda or cupy
+ARG PLATFORM=cupy
+
+# Select CUDA version
+ARG CUDAVERSION=12.4
+
+# Pull from mambaforge and install XML and ssh
+FROM condaforge/mambaforge as base
+ENV DEBIAN_FRONTEND=noninteractive
+RUN apt-get update && apt-get install -y libxml2 ssh
+
+# Pull from base image and install OpenMPI/MPICH
+FROM base as mpi
+ARG MPI
+RUN mamba install -n base -c conda-forge ${MPI}
+
+# Pull from MPI build install core dependencies
+FROM base as core
+COPY ./dependencies_core.yml ./dependencies.yml
+RUN mamba env update -n base -f dependencies.yml
+
+# Pull from MPI build and install full dependencies
+FROM mpi as full
+COPY ./dependencies_full.yml ./dependencies.yml
+RUN mamba env update -n base -f dependencies.yml
+
+# Pull from MPI build and install accelerate/pycuda dependencies
+FROM mpi as pycuda
+ARG CUDAVERSION
+COPY ./ptypy/accelerate/cuda_pycuda/dependencies.yml ./dependencies.yml
+COPY ./cufft/dependencies.yml ./dependencies_cufft.yml
+RUN mamba install cuda-version=${CUDAVERSION} && \
+    mamba env update -n base -f dependencies.yml && \
+    mamba env update -n base -f dependencies_cufft.yml
+
+# 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 install cuda-version=${CUDAVERSION} && \
+    mamba env update -n base -f dependencies.yml && \
+    mamba env update -n base -f dependencies_cufft.yml
+
+# Pull from platform specific image and install ptypy 
+FROM ${PLATFORM} as build
+COPY pyproject.toml setup.py ./
+COPY ./scripts ./scripts
+COPY ./templates ./templates
+COPY ./benchmark ./benchmark
+COPY ./cufft ./cufft
+COPY ./ptypy ./ptypy
+RUN pip install .
+
+# For core/full build, no post processing needed
+FROM build as core-post
+FROM build as full-post
+
+# For pycuda build, install filtered cufft
+FROM build as pycuda-post
+RUN pip install ./cufft
+
+# For pycuda build, install filtered cufft
+FROM build as cupy-post
+RUN pip install ./cufft
+
+# Platform specific runtime container
+FROM ${PLATFORM}-post as runtime
+
+# Run PtyPy run script as entrypoint
+ENTRYPOINT ["ptypy.run"]