Dockerfile

FROM build-base-image

WORKDIR /atompaw-build

ARG ATOMPAW_VERSION

# Compile atompaw
RUN wget -c -O atompaw.tar.gz http://users.wfu.edu/natalie/papers/pwpaw/atompaw-${ATOMPAW_VERSION}.tar.gz && \
    mkdir -p atompaw && \
    tar xf atompaw.tar.gz -C atompaw --strip-components=1 && \
    cd atompaw && \
    # Comment out line 4006 of pseudo.F90 and line 79, 80 of pwscfinterface.F90
    # to still output pseudo if the negative charge issue appears in generation
    sed -i '4006s/^/!/' src/pseudo.F90 && \
    sed -i '79s/^/!/' src/pwscfinterface.F90 && \
    sed -i '80s/^/!/' src/pwscfinterface.F90 && \
    # Compile
    mkdir build && \
    cd build && \
    ../configure FC=/usr/bin/gfortran \
        LDFLAGS="-static-libgfortran" \
        --with-linalg-libs="-L/usr/local/lapack/lib -llapack -lrefblas" \
        --enable-libxc \
        --with-libxc-incs="-I/usr/local/libxc/include" \
        --with-libxc-libs="-L/usr/local/libxc/lib -lxc" && \
    make

# Move binaries to a small image to reduce the size
FROM runtime-base-image

RUN apt-get update && apt-get install -y \
    libquadmath0 \
  && rm -rf /var/lib/apt/lists/* \
  && apt-get clean all

COPY --from=0 /atompaw-build/atompaw/build/src/atompaw /usr/local/bin/
COPY --from=0 /atompaw-build/atompaw/build/src/graphatom /usr/local/bin/