Dockerfile

Dockerfile

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+FROM ubuntu:20.04
+
+ENV TZ="America/New_York"
+RUN apt-get update && \
+    apt-get install -yq tzdata && \
+    ln -fs /usr/share/zoneinfo/America/New_York /etc/localtime && \
+    dpkg-reconfigure -f noninteractive tzdata && \
+    apt install -y build-essential cmake zlib1g-dev git libeigen3-dev
+
+WORKDIR /build
+
+# Build and install libcifpp
+# https://github.com/PDB-REDO/libcifpp
+RUN cd /build && \
+    git clone https://github.com/PDB-REDO/libcifpp.git --recurse-submodules && \
+    cd libcifpp && \
+    cmake -S . -B build -DCMAKE_INSTALL_PREFIX=/root/.local -DCMAKE_BUILD_TYPE=Release && \
+    cmake --build build && \
+    cmake --install build && \
+    echo "libcifpp installed"
+
+# Build and install libmcfp
+# https://github.com/mhekkel/libmcfp
+RUN cd /build && \
+    git clone https://github.com/mhekkel/libmcfp.git && \
+    cd libmcfp && \
+    mkdir build && \
+    cd build && \
+    cmake .. && \
+    cmake --build . && \
+    cmake --install . && \
+    echo "libmcfp installed"
+
+# Build and install dssp
+COPY . /src
+RUN cd /src && \
+    mkdir build && \
+    cmake -S . -B build -DCMAKE_BUILD_TYPE=Release -DCMAKE_PREFIX_PATH=/root/.local/lib/cmake/cifpp/ && \
+    cmake --build build && \
+    cmake --install build && \
+    echo "dssp installed" && \
+    rm -rf /src /build
+
+WORKDIR /data
+ENTRYPOINT ["mkdssp"]