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giltirngiltirn
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Added a Dockerfile that generates an image containing provdb-python built on top of a conda environment with jupyter notebook installed and an example provided for interfacing jupyter with provdb_python module
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‎docker/ubuntu18.04/openmpi4.0.4/Dockerfile.provdb_python‎

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FROM ubuntu:18.04 as conda
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RUN apt-get update && apt-get install -y build-essential wget && apt-get clean && rm -rf /var/lib/apt/lists/*
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ENV CONDA_DIR /opt/conda
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ENV PATH=$CONDA_DIR/bin:$PATH
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RUN wget --quiet https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh -O ~/miniconda.sh && /bin/bash ~/miniconda.sh -b -p /opt/conda
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RUN conda init bash
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FROM conda as builder
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RUN apt-get update && apt-get install -y git
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WORKDIR /Downloads
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RUN git clone https://github.com/CODARcode/PerformanceAnalysis.git && rm -rf PerformanceAnalysis/spack/repo/chimbuko/packages/binutils
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RUN git clone https://github.com/mochi-hpc/mochi-spack-packages.git
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WORKDIR /
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RUN git clone https://github.com/spack/spack.git
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WORKDIR /Downloads
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RUN . /spack/share/spack/setup-env.sh && spack repo add PerformanceAnalysis/spack/repo/chimbuko && spack repo add mochi-spack-packages
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WORKDIR /opt/spack-environment
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RUN echo 'invalidate 8'
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COPY provdb_python_spack_env /opt/spack-environment/spack.yaml
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RUN . /spack/share/spack/setup-env.sh && spack env activate . && spack install --fail-fast && spack gc -y
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RUN apt-get update && apt-get install -y file && find -L /opt/view/* -type f -exec readlink -f '{}' \; | \
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xargs file -i | \
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grep 'charset=binary' | \
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grep 'x-executable\|x-archive\|x-sharedlib' | \
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awk -F: '{print $1}' | xargs strip -s
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RUN cd /opt/spack-environment && \
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. /spack/share/spack/setup-env.sh && spack env activate --sh -d . >> /etc/profile.d/z10_spack_environment.sh
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FROM conda
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COPY --from=builder /opt/spack-environment /opt/spack-environment
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COPY --from=builder /opt/software /opt/software
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COPY --from=builder /opt/view /opt/view
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COPY --from=builder /etc/profile.d/z10_spack_environment.sh /etc/profile.d/z10_spack_environment.sh
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RUN pip3 install jupyter
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WORKDIR /jupyter
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RUN echo '#!/bin/bash\njupyter notebook --no-browser --port=$1 --allow-root --ip=0.0.0.0' > run_notebook.sh && chmod u+x run_notebook.sh
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COPY jupyter_example.ipynb /jupyter/
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ENTRYPOINT ["/bin/bash", "--rcfile", "/etc/profile", "-l"]

‎docker/ubuntu18.04/openmpi4.0.4/docker_push_stack.sh‎

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#!/bin/bash
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docker push chimbuko/base:ubuntu18.04
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docker push chimbuko/adios2:ubuntu18.04
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docker push chimbuko/mochi:ubuntu18.04
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docker push chimbuko/ad:ubuntu18.04-provdb
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docker push chimbuko/tau2:ubuntu18.04
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docker push chimbuko/nwchem:ubuntu18.04-provdb
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docker push chimbuko/run_nwchem:ubuntu18.04-provdb
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docker push chimbuko/viz:ubuntu18.04
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docker push chimbuko/run_examples:ubuntu18.04-provdb
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#docker push chimbuko/base:ubuntu18.04
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#docker push chimbuko/adios2:ubuntu18.04
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#docker push chimbuko/mochi:ubuntu18.04
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#docker push chimbuko/ad:ubuntu18.04-provdb
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#docker push chimbuko/tau2:ubuntu18.04
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#docker push chimbuko/nwchem:ubuntu18.04-provdb
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#docker push chimbuko/run_nwchem:ubuntu18.04-provdb
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#docker push chimbuko/viz:ubuntu18.04
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#docker push chimbuko/run_examples:ubuntu18.04-provdb
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docker push chimbuko/provdb-python:ubuntu18.04

‎docker/ubuntu18.04/openmpi4.0.4/docker_rebuild_stack.sh‎

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set -e
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#docker build -f Dockerfile.base -t chimbuko/base:ubuntu18.04 .
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#docker build -f Dockerfile.adios2 -t chimbuko/adios2:ubuntu18.04 .
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#docker build -f Dockerfile.mochi -t chimbuko/mochi:ubuntu18.04 .
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#docker build -f Dockerfile.tau2 -t chimbuko/tau2:ubuntu18.04 .
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#docker build -f Dockerfile.ad.provdb -t chimbuko/ad:ubuntu18.04-provdb .
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docker build -f Dockerfile.base -t chimbuko/base:ubuntu18.04 .
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docker build -f Dockerfile.adios2 -t chimbuko/adios2:ubuntu18.04 .
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docker build -f Dockerfile.mochi -t chimbuko/mochi:ubuntu18.04 .
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docker build -f Dockerfile.tau2 -t chimbuko/tau2:ubuntu18.04 .
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docker build -f Dockerfile.ad.provdb -t chimbuko/ad:ubuntu18.04-provdb .
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docker build -f Dockerfile.viz -t chimbuko/viz:ubuntu18.04 .
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#docker build -f Dockerfile.nwchem -t chimbuko/nwchem:ubuntu18.04-provdb .
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#docker build -f Dockerfile.chimbuko.nwchem -t chimbuko/run_nwchem:ubuntu18.04-provdb .
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#docker build -f Dockerfile.chimbuko.benchmark_suite -t chimbuko/run_examples:ubuntu18.04-provdb .
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#docker build -f Dockerfile.ad.provdb.gcov -t chimbuko/ad:ubuntu18.04-provdb-coverage .
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docker build -f Dockerfile.nwchem -t chimbuko/nwchem:ubuntu18.04-provdb .
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docker build -f Dockerfile.chimbuko.nwchem -t chimbuko/run_nwchem:ubuntu18.04-provdb .
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docker build -f Dockerfile.chimbuko.benchmark_suite -t chimbuko/run_examples:ubuntu18.04-provdb .
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docker build -f Dockerfile.ad.provdb.gcov -t chimbuko/ad:ubuntu18.04-provdb-coverage .
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docker build -f Dockerfile.provdb_python -t chimbuko/provdb-python:ubuntu18.04 .

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