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# Update an ubuntu image with dependencies needed to build GROMACS and dependent packages.
# This version of the Dockerfile installs mpich.
# docker build -t gmxapi/gromacs-dependencies-mpich -f gromacs-dependencies.dockerfile .
# This image serves as a base for integration with the gmxapi Python tools and sample code.
FROM ubuntu:jammy as base
# Basic packages
RUN apt-get update && \
DEBIAN_FRONTEND=noninteractive \
apt-get -yq --no-install-suggests --no-install-recommends install \
software-properties-common \
build-essential && \
DEBIAN_FRONTEND=noninteractive \
apt-get -yq --no-install-suggests --no-install-recommends install \
cmake \
git \
libblas-dev \
libfftw3-dev \
liblapack-dev \
libxml2-dev \
make \
vim \
wget \
zlib1g-dev && \
rm -rf /var/lib/apt/lists/*
# mpich installation layer
RUN apt-get update && \
DEBIAN_FRONTEND=noninteractive \
apt-get -yq --no-install-suggests --no-install-recommends install \
libmpich-dev \
mpich && \
rm -rf /var/lib/apt/lists/*
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