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Add docker images used for school setup
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‎.binder/Dockerfile‎

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FROM --platform=linux/amd64 ubuntu:24.04
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ARG LLVM=19
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ARG BUILD_ID=18
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RUN apt-get update && \
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#apt-get install -y lsb-release wget software-properties-common && \
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#wget -O /tmp/llvm.sh https://apt.llvm.org/llvm.sh && chmod +x /tmp/llvm.sh && /tmp/llvm.sh ${LLVM} && \
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DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends \
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make \
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meson \
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cmake \
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g++ \
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gfortran \
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git \
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htop \
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nano \
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vim \
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less \
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curl \
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hdf5-tools \
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openssh-client \
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clang-${LLVM} \
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llvm-${LLVM}-dev \
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libclang-${LLVM}-dev \
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libc++-${LLVM}-dev \
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libc++abi-${LLVM}-dev \
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libomp-${LLVM}-dev \
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lldb-${LLVM} \
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libboost-dev \
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libeigen3-dev \
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libfftw3-dev \
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libgfortran5 \
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libgmp-dev \
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libmpfr-dev \
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libhdf5-dev \
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libopenblas-dev \
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libopenmpi-dev \
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libnfft3-dev \
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libzstd-dev \
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openmpi-bin \
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openmpi-common \
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openmpi-doc \
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python3-clang-${LLVM} \
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python3-dev \
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python3-ipython \
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python3-mako \
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python3-matplotlib \
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python3-mpi4py \
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python3-numpy \
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python3-pandas \
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python3-pytest \
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python3-scipy \
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python3-setuptools \
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python3-skimage \
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python3-tk \
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python3-tomli \
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python3-venv \
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jupyter-notebook \
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&& \
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apt-get autoremove --purge -y && \
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apt-get autoclean -y && \
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rm -rf /var/cache/apt/* /var/lib/apt/lists/*
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RUN ln -s /usr/bin/python3 /usr/bin/python
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ARG NB_USER=triqs
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ARG NB_UID=1010
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RUN useradd -u ${NB_UID} -m ${NB_USER} -o
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USER ${NB_USER}
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RUN python3 -m venv --system-site-packages /home/${NB_USER}/.venv
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ENV VIRTUAL_ENV=/home/${NB_USER}/.venv \
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PATH=/home/${NB_USER}/.venv/bin:$PATH
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RUN pip install jupyterlab==4.3.7 jupyterhub jupyter-archive ipykernel sparse-ir[xprec]
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RUN python -m ipykernel install --user --name=python3
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ARG BRANCH=unstable
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ARG NCORES=10
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ARG ARCH=native
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ENV SRC=/tmp/src BUILD=/tmp/build INSTALL=/usr \
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CPLUS_INCLUDE_PATH=/usr/include/x86_64-linux-gnu/openmpi:/usr/include/hdf5/serial:$CPLUS_INCLUDE_PATH \
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CC=clang-${LLVM} CXX=clang++-${LLVM} CXXFLAGS="-stdlib=libc++ -march=${ARCH}"
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USER root
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RUN set -ex ; \
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mkdir $BUILD ; cd $BUILD ; \
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git clone https://github.com/flatironinstitute/clair --branch doc --depth 1 $SRC ; \
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CXXFLAGS="" cmake $SRC -DCMAKE_INSTALL_PREFIX=$INSTALL ; \
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make -j$NCORES ; \
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make install ; \
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rm -rf $SRC $BUILD ;
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RUN set -ex ; \
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mkdir $BUILD ; cd $BUILD ; \
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git clone https://github.com/TRIQS/triqs --branch modest_updates --depth 1 $SRC ; \
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cmake $SRC -DCMAKE_INSTALL_PREFIX=$INSTALL ; \
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make -j$NCORES ; \
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make install ; \
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rm -rf $SRC $BUILD ;
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ARG BRANCH=unstable
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RUN set -ex ; \
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for pkg in cthyb ctseg ctint tprf maxent hubbardI hartree_fock dft_tools solid_dmft ; do \
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mkdir $BUILD ; cd $BUILD ; \
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git clone https://github.com/TRIQS/$pkg --branch $BRANCH --depth 1 $SRC ; \
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cmake $SRC -DCMAKE_INSTALL_PREFIX=$INSTALL ; \
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make -j$NCORES ; \
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make install ; \
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rm -rf $SRC $BUILD ; \
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done
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RUN set -ex ; \
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mkdir $BUILD ; cd $BUILD ; \
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git clone https://github.com/TRIQS/modest --branch DEV_DOCS --depth 1 $SRC ; \
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cmake $SRC -DCMAKE_INSTALL_PREFIX=$INSTALL -DUpdate_Python_Bindings=ON ; \
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make -j$NCORES ; \
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make install ; \
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rm -rf $SRC $BUILD ;
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# SLATE
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RUN set -ex ; \
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mkdir $BUILD ; cd $BUILD ; \
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git clone --branch master --depth 1 \
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--recurse-submodules --shallow-submodules \
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https://github.com/icl-utk-edu/slate.git $SRC ; \
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cmake $SRC -DCMAKE_INSTALL_PREFIX=$INSTALL -Dblas=openblas -Dgpu_backend=none -Dbuild_tests=no ; \
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make -j$NCORES ; \
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make install ; \
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rm -rf $SRC $BUILD ;
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# CoQui
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RUN set -ex ; \
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mkdir $BUILD ; cd $BUILD ; \
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git clone --branch triqs_school_2025 --depth 1 https://github.com/AbInitioQHub/coqui $SRC ; \
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cmake $SRC -DCMAKE_INSTALL_PREFIX=$INSTALL \
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-DCMAKE_CXX_FLAGS="${CXXFLAGS} -fPIC" \
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-DCMAKE_C_FLAGS="-fPIC" \
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-DCMAKE_Fortran_FLAGS="-fPIC" \
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-DBUILD_UNIT_TESTS=OFF \
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-DCOQUI_PYTHON_SUPPORT=ON ; \
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make -j$NCORES ; \
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make install ; \
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rm -rf $SRC $BUILD ;
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RUN echo "localhost slots=2" >> /etc/openmpi/openmpi-default-hostfile
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ENV PYTHONPATH=/usr/lib/python3.12/site-packages:$PYTHONPATH \
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OMP_NUM_THREADS=2
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USER ${NB_USER}
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COPY --chown=${NB_USER} setup.sh /
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EXPOSE 8888
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ENTRYPOINT ["/setup.sh"]

‎.binder/Dockerfile_Hub‎

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FROM --platform=linux/amd64 ubuntu:24.04
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ARG LLVM=19
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ARG BUILD_ID=2
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RUN apt-get update && \
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#apt-get install -y lsb-release wget software-properties-common && \
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#wget -O /tmp/llvm.sh https://apt.llvm.org/llvm.sh && chmod +x /tmp/llvm.sh && /tmp/llvm.sh ${LLVM} && \
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DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends \
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make \
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meson \
11+
cmake \
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g++ \
13+
gfortran \
14+
git \
15+
htop \
16+
nano \
17+
vim \
18+
less \
19+
curl \
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hdf5-tools \
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openssh-client \
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clang-${LLVM} \
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llvm-${LLVM}-dev \
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libclang-${LLVM}-dev \
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libc++-${LLVM}-dev \
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libc++abi-${LLVM}-dev \
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libomp-${LLVM}-dev \
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lldb-${LLVM} \
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libboost-dev \
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libeigen3-dev \
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libfftw3-dev \
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libgfortran5 \
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libgmp-dev \
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libmpfr-dev \
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libhdf5-dev \
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libopenblas-dev \
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libopenmpi-dev \
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libnfft3-dev \
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libzstd-dev \
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openmpi-bin \
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openmpi-common \
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openmpi-doc \
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python3-clang-${LLVM} \
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python3-dev \
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python3-ipython \
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python3-mako \
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python3-matplotlib \
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python3-mpi4py \
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python3-numpy \
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python3-pandas \
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python3-pytest \
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python3-scipy \
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python3-setuptools \
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python3-skimage \
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python3-tk \
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python3-tomli \
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python3-venv \
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jupyter-notebook \
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&& \
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apt-get autoremove --purge -y && \
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apt-get autoclean -y && \
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rm -rf /var/cache/apt/* /var/lib/apt/lists/*
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RUN ln -s /usr/bin/python3 /usr/bin/python
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ARG NB_USER=triqs
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ARG NB_UID=1010
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RUN useradd -u ${NB_UID} -m ${NB_USER} -o
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USER ${NB_USER}
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RUN python3 -m venv --system-site-packages /home/${NB_USER}/.venv
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ENV VIRTUAL_ENV=/home/${NB_USER}/.venv \
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PATH=/home/${NB_USER}/.venv/bin:$PATH
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RUN pip install jupyterlab==4.3.7 jupyterhub jupyter-archive ipykernel sparse-ir[xprec]
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RUN python -m ipykernel install --user --name=python3
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ARG BRANCH=unstable
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ARG NCORES=10
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ARG ARCH=native
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ENV SRC=/tmp/src BUILD=/tmp/build INSTALL=/usr \
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CPLUS_INCLUDE_PATH=/usr/include/x86_64-linux-gnu/openmpi:/usr/include/hdf5/serial:$CPLUS_INCLUDE_PATH \
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CC=clang-${LLVM} CXX=clang++-${LLVM} CXXFLAGS="-stdlib=libc++ -march=${ARCH}"
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USER root
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RUN set -ex ; \
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mkdir $BUILD ; cd $BUILD ; \
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git clone https://github.com/flatironinstitute/clair --branch doc --depth 1 $SRC ; \
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CXXFLAGS="" cmake $SRC -DCMAKE_INSTALL_PREFIX=$INSTALL ; \
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make -j$NCORES ; \
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make install ; \
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rm -rf $SRC $BUILD ;
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RUN set -ex ; \
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mkdir $BUILD ; cd $BUILD ; \
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git clone https://github.com/TRIQS/triqs --branch modest_updates --depth 1 $SRC ; \
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cmake $SRC -DCMAKE_INSTALL_PREFIX=$INSTALL ; \
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make -j$NCORES ; \
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make install ; \
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rm -rf $SRC $BUILD ;
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ARG BRANCH=unstable
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RUN set -ex ; \
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for pkg in cthyb ctseg ctint tprf maxent hubbardI hartree_fock dft_tools solid_dmft ; do \
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mkdir $BUILD ; cd $BUILD ; \
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git clone https://github.com/TRIQS/$pkg --branch $BRANCH --depth 1 $SRC ; \
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cmake $SRC -DCMAKE_INSTALL_PREFIX=$INSTALL ; \
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make -j$NCORES ; \
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make install ; \
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rm -rf $SRC $BUILD ; \
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done
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RUN set -ex ; \
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mkdir $BUILD ; cd $BUILD ; \
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git clone https://github.com/TRIQS/modest --branch DEV_DOCS --depth 1 $SRC ; \
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cmake $SRC -DCMAKE_INSTALL_PREFIX=$INSTALL -DUpdate_Python_Bindings=ON ; \
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make -j$NCORES ; \
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make install ; \
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rm -rf $SRC $BUILD ;
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# SLATE
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RUN set -ex ; \
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mkdir $BUILD ; cd $BUILD ; \
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git clone --branch master --depth 1 \
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--recurse-submodules --shallow-submodules \
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https://github.com/icl-utk-edu/slate.git $SRC ; \
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cmake $SRC -DCMAKE_INSTALL_PREFIX=$INSTALL -Dblas=openblas -Dgpu_backend=none -Dbuild_tests=no ; \
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make -j$NCORES ; \
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make install ; \
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rm -rf $SRC $BUILD ;
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# CoQui
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RUN set -ex ; \
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mkdir $BUILD ; cd $BUILD ; \
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git clone --branch triqs_school_2025 --depth 1 https://github.com/AbInitioQHub/coqui $SRC ; \
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cmake $SRC -DCMAKE_INSTALL_PREFIX=$INSTALL \
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-DCMAKE_CXX_FLAGS="${CXXFLAGS} -fPIC" \
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-DCMAKE_C_FLAGS="-fPIC" \
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-DCMAKE_Fortran_FLAGS="-fPIC" \
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-DBUILD_UNIT_TESTS=OFF \
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-DCOQUI_PYTHON_SUPPORT=ON ; \
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make -j$NCORES ; \
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make install ; \
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rm -rf $SRC $BUILD ;
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ENV PYTHONPATH=/usr/lib/python3.12/site-packages:$PYTHONPATH
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USER ${NB_USER}
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RUN git clone https://github.com/triqs/tutorials --branch unstable --depth 1 /home/${NB_USER}/tutorials
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WORKDIR /home/${NB_USER}/tutorials/
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EXPOSE 8888
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CMD ["jupyter","lab","--ip","0.0.0.0", "--no-browser"]

‎.binder/setup.sh‎

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#!/bin/bash
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if [[ ! -d ~/home/tutorials ]]
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then
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git clone https://github.com/triqs/tutorials --branch unstable --depth 1 ~/home/tutorials & sleep 5
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fi
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cd ~/home/tutorials
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export SHELL=/bin/bash
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exec "$@"

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