Create Dockerfile

Dockerfile

@@ -0,0 +1,53 @@
+# Use a base Linux image with Python support
+FROM ubuntu:20.04
+
+# Set timezone to Asia/Seoul to avoid timezone prompt
+ENV DEBIAN_FRONTEND=noninteractive
+RUN ln -fs /usr/share/zoneinfo/Asia/Seoul /etc/localtime && \
+    echo "Asia/Seoul" > /etc/timezone
+
+# Install dependencies, including LAPACK and BLAS, with --fix-missing
+RUN apt-get update && apt-get install -y --fix-missing \
+    gcc g++ gfortran cmake ninja-build \
+    openmpi-bin libopenmpi-dev \
+    python3-pip wget git \
+    libblas-dev liblapack-dev \
+    && apt-get clean
+
+# Install Python dependencies
+RUN pip3 install cffi
+
+# Install CMake 3.25.2
+WORKDIR /tmp
+RUN wget https://github.com/Kitware/CMake/releases/download/v3.25.2/cmake-3.25.2-linux-x86_64.tar.gz
+RUN tar -zxvf cmake-3.25.2-linux-x86_64.tar.gz
+RUN mv cmake-3.25.2-linux-x86_64 /opt/cmake
+ENV PATH="/opt/cmake/bin:$PATH"
+
+# Download and compile OpenQP
+RUN git clone https://github.com/Open-Quantum-Platform/openqp.git /opt/openqp
+WORKDIR /opt/openqp
+RUN cmake -B build -G Ninja -DUSE_LIBINT=OFF -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DCMAKE_Fortran_COMPILER=gfortran -DCMAKE_INSTALL_PREFIX=. -DENABLE_OPENMP=ON -DLINALG_LIB_INT64=OFF
+RUN ninja -C build install
+RUN cd pyoqp && pip3 install .
+
+# Install dftd4
+WORKDIR /opt
+RUN wget https://github.com/dftd4/dftd4/releases/download/v3.3.0/dftd4-3.3.0-linux-x86_64.tar.xz
+RUN tar -xf dftd4-3.3.0-linux-x86_64.tar.xz && rm dftd4-3.3.0-linux-x86_64.tar.xz
+RUN mv dftd4-3.3.0 /opt/dftd4
+ENV PATH="/opt/dftd4/bin:$PATH"
+ENV DFTD4_BIN=/opt/dftd4/bin/dftd4
+
+# Install dftd4 via pip
+RUN pip3 install dftd4
+
+# Set environment variables, initializing LD_LIBRARY_PATH if not defined
+ENV OPENQP_ROOT=/opt/openqp
+ENV OMP_NUM_THREADS=4
+
+# Run tests to confirm installation
+RUN openqp --run_tests all
+
+# Set entrypoint if required
+ENTRYPOINT ["bash"]