From 25125964796d159b9e78f6db9cd480e456e9dfae Mon Sep 17 00:00:00 2001
From: Benedikt Daurer <benedikt.daurer@diamond.ac.uk>
Date: Tue, 30 Jul 2024 12:54:57 +0100
Subject: [PATCH] Adding Dockerfile

---
 .dockerignore |  8 ++++++++
 Dockerfile    | 51 +++++++++++++++++++++++++++++++++++++++++++++++++++
 2 files changed, 59 insertions(+)
 create mode 100644 .dockerignore
 create mode 100644 Dockerfile

diff --git a/.dockerignore b/.dockerignore
new file mode 100644
index 000000000..11df8fde5
--- /dev/null
+++ b/.dockerignore
@@ -0,0 +1,8 @@
+/.*
+build
+doc
+tutorial
+extra
+archive
+*.md
+Dockerfile
diff --git a/Dockerfile b/Dockerfile
new file mode 100644
index 000000000..c16f2062c
--- /dev/null
+++ b/Dockerfile
@@ -0,0 +1,51 @@
+# Select MPI environment: openmpi or mpich
+ARG MPI=openmpi
+
+# Select Platform: core, full, pycuda or cupy
+ARG PLATFORM=cupy
+
+# 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
+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
+
+# Pull from MPI build and install accelerate/cupy dependencies
+FROM mpi as cupy
+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
+
+# Pull from existing image with ptypy dependencies and set up testing
+FROM ${PLATFORM} as runtime
+COPY pyproject.toml setup.py ./
+COPY ./scripts ./scripts
+COPY ./templates ./templates
+COPY ./benchmark ./benchmark
+COPY ./cufft ./cufft
+COPY ./ptypy ./ptypy
+RUN pip install .
+RUN if [ "$PLATFORM" = "pycuda" ] || [ "$PLATFORM" = "cupy" ] ; then pip install ./cufft ; fi
+
+# Run PtyPy run script as entrypoint
+ENTRYPOINT ["ptypy.run"]