initial commit

Dockerfile

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+FROM alpine:3.8 as builder
+LABEL REPOSITORY="gromacs" \
+      maintainer="[email protected]"
+ENV GROMACS_VERSION 5.1.2
+RUN apk add --no-cache cmake g++ libxml2 make perl \
+	&& wget ftp://ftp.gromacs.org/pub/gromacs/gromacs-${GROMACS_VERSION}.tar.gz
+RUN tar zxfv gromacs-${GROMACS_VERSION}.tar.gz \
+	&& mkdir "./gromacs-${GROMACS_VERSION}/build/"
+WORKDIR "./gromacs-${GROMACS_VERSION}/build"
+RUN cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON \
+	&& make \
+	&& make check \
+	&& make install
+WORKDIR "/"
+
+FROM alpine:3.8 as app
+RUN apk add --no-cache bash g++
+COPY --from=builder /usr/local/gromacs /usr/local/gromacs
+ENV PATH "/usr/local/gromacs/bin:${PATH}"
+CMD ["gmx", "-version"]