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# Provide an easy-to-reproduce environment in which to test full Python functionality.
# Produce an image with GROMACS installed. Use the root of the repository as the build context
# Optionally, set `--build-arg DOCKER_CORES=N` for a Docker engine running with access to more than 1 CPU.
# REF=`git show -s --pretty=format:"%h"`
# docker build -t gmxapi/gromacs-${MPIFLAVOR}:${REF} \
# --build-arg DOCKER_CORES=4 \
# --build-arg MPIFLAVOR=${MPIFLAVOR} \
# -f gromacs.dockerfile ../..
# This image serves as a base for integration with the gmxapi Python tools and sample code.
ARG MPIFLAVOR=mpich
ARG REF=latest
FROM gmxapi/gromacs-dependencies-$MPIFLAVOR:$REF as build
# We let the sources stay in the intermediate `build` stage, since a little bloat here shouldn't
#impact the size of the final containers unless we copy explicitly (see below)
ENV SRC_DIR /gromacs-source
COPY . $SRC_DIR
ENV BUILD_DIR /tmp/gromacs-build
RUN mkdir -p $BUILD_DIR
WORKDIR $BUILD_DIR
ARG DOCKER_CORES=1
# Allow the build type to be specified with `docker build --build-arg TYPE=something`
ARG TYPE=Release
RUN cmake $SRC_DIR \
-DCMAKE_INSTALL_PREFIX=/usr/local/gromacs \
-DGMXAPI=ON \
-DGMX_THREAD_MPI=ON \
-DGMX_BUILD_HELP=OFF \
-DGMX_USE_RDTSCP=OFF \
-DGMX_INSTALL_LEGACY_API=ON \
-DCMAKE_BUILD_TYPE=$TYPE
RUN make -j$DOCKER_CORES
RUN make -j$DOCKER_CORES tests
RUN make -j$DOCKER_CORES install
FROM gmxapi/gromacs-dependencies-$MPIFLAVOR:$REF
COPY --from=build /usr/local/gromacs /usr/local/gromacs
# The following can be essential for troubleshooting, but we should suppress it for containers
# that will be uploaded and shared.
#COPY --from=build /gromacs-source /gromacs-source
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