Unverified Commit 240fce5d authored by Bharath Ramsundar's avatar Bharath Ramsundar Committed by GitHub
Browse files

Merge pull request #2618 from VIGNESHinZONE/gpu-install 

Adding bash-script for lightweight installs
parents 8fa359d8 87f27e16

docker/deepchem-tf-cpu/Dockerfile

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FROM ubuntu:18.04



# Install some utilities

RUN apt-get update && \

    apt-get install -y -q wget git libxrender1 libsm6 bzip2 && \

    rm -rf /var/lib/apt/lists/* /var/cache/apt/archives/*



# Install miniconda

RUN MINICONDA="Miniconda3-latest-Linux-x86_64.sh" && \

    wget --quiet https://repo.continuum.io/miniconda/$MINICONDA && \

    bash $MINICONDA -b -p /miniconda && \

    rm -f $MINICONDA && \

    echo ". /miniconda/etc/profile.d/conda.sh" >> ~/.bashrc

ENV PATH /miniconda/bin:$PATH



SHELL ["/bin/bash", "-c"]



# install deepchem with master branch

RUN conda update -n base conda && \

    git clone --depth 1 https://github.com/deepchem/deepchem.git && \

    cd deepchem && \

    source scripts/light/install_deepchem.sh 3.8 cpu tensorflow && \

    conda activate deepchem && \

    pip install -e . && \

    conda clean -afy && \

    rm -rf ~/.cache/pip



RUN echo "conda activate deepchem" >> ~/.bashrc

WORKDIR /root/mydir

docker/deepchem-tf-gpu/Dockerfile

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FROM nvidia/cuda:11.2.1-cudnn8-devel-ubuntu18.04



# Install some utilities

RUN apt-get update && \

    apt-get install -y -q wget git libxrender1 libsm6 bzip2 && \

    rm -rf /var/lib/apt/lists/* /var/cache/apt/archives/*



# Install miniconda

RUN MINICONDA="Miniconda3-latest-Linux-x86_64.sh" && \

    wget --quiet https://repo.continuum.io/miniconda/$MINICONDA && \

    bash $MINICONDA -b -p /miniconda && \

    rm -f $MINICONDA && \

    echo ". /miniconda/etc/profile.d/conda.sh" >> ~/.bashrc

ENV PATH /miniconda/bin:$PATH



SHELL ["/bin/bash", "-c"]



# install deepchem with master branch

RUN conda update -n base conda && \

    git clone --depth 1 https://github.com/deepchem/deepchem.git && \

    cd deepchem && \

    source scripts/light/install_deepchem.sh 3.8 gpu tensorflow && \

    conda activate deepchem && \

    pip install -e . && \

    conda clean -afy && \

    rm -rf ~/.cache/pip



RUN echo "conda activate deepchem" >> ~/.bashrc

WORKDIR /root/mydir

docker/deepchem-torch-cpu/Dockerfile

0 → 100644
+29 −0
Original line number Diff line number Diff line 
FROM ubuntu:18.04



# Install some utilities

RUN apt-get update && \

    apt-get install -y -q wget git libxrender1 libsm6 bzip2 && \

    rm -rf /var/lib/apt/lists/* /var/cache/apt/archives/*



# Install miniconda

RUN MINICONDA="Miniconda3-latest-Linux-x86_64.sh" && \

    wget --quiet https://repo.continuum.io/miniconda/$MINICONDA && \

    bash $MINICONDA -b -p /miniconda && \

    rm -f $MINICONDA && \

    echo ". /miniconda/etc/profile.d/conda.sh" >> ~/.bashrc

ENV PATH /miniconda/bin:$PATH



SHELL ["/bin/bash", "-c"]



# install deepchem with master branch

RUN conda update -n base conda && \

    git clone --depth 1 https://github.com/deepchem/deepchem.git && \

    cd deepchem && \

    source scripts/light/install_deepchem.sh 3.8 cpu pytorch && \

    conda activate deepchem && \

    pip install -e . && \

    conda clean -afy && \

    rm -rf ~/.cache/pip



RUN echo "conda activate deepchem" >> ~/.bashrc

WORKDIR /root/mydir

docker/deepchem-torch-gpu/Dockerfile

0 → 100644
+29 −0
Original line number Diff line number Diff line 
FROM nvidia/cuda:11.2.1-cudnn8-devel-ubuntu18.04



# Install some utilities

RUN apt-get update && \

    apt-get install -y -q wget git libxrender1 libsm6 bzip2 && \

    rm -rf /var/lib/apt/lists/* /var/cache/apt/archives/*



# Install miniconda

RUN MINICONDA="Miniconda3-latest-Linux-x86_64.sh" && \

    wget --quiet https://repo.continuum.io/miniconda/$MINICONDA && \

    bash $MINICONDA -b -p /miniconda && \

    rm -f $MINICONDA && \

    echo ". /miniconda/etc/profile.d/conda.sh" >> ~/.bashrc

ENV PATH /miniconda/bin:$PATH



SHELL ["/bin/bash", "-c"]



# install deepchem with master branch

RUN conda update -n base conda && \

    git clone --depth 1 https://github.com/deepchem/deepchem.git && \

    cd deepchem && \

    source scripts/light/install_deepchem.sh 3.8 gpu pytorch && \

    conda activate deepchem && \

    pip install -e . && \

    conda clean -afy && \

    rm -rf ~/.cache/pip



RUN echo "conda activate deepchem" >> ~/.bashrc

WORKDIR /root/mydir
 
 No newline at end of file

docker/deepchem/Dockerfile

0 → 100644
+29 −0
Original line number Diff line number Diff line 
FROM ubuntu:18.04



# Install some utilities

RUN apt-get update && \

    apt-get install -y -q wget git libxrender1 libsm6 bzip2 && \

    rm -rf /var/lib/apt/lists/* /var/cache/apt/archives/*



# Install miniconda

RUN MINICONDA="Miniconda3-latest-Linux-x86_64.sh" && \

    wget --quiet https://repo.continuum.io/miniconda/$MINICONDA && \

    bash $MINICONDA -b -p /miniconda && \

    rm -f $MINICONDA && \

    echo ". /miniconda/etc/profile.d/conda.sh" >> ~/.bashrc

ENV PATH /miniconda/bin:$PATH



SHELL ["/bin/bash", "-c"]



# install deepchem with master branch

RUN conda update -n base conda && \

    git clone --depth 1 https://github.com/deepchem/deepchem.git && \

    cd deepchem && \

    source scripts/light/install_deepchem.sh 3.8 cpu common && \

    conda activate deepchem && \

    pip install -e . && \

    conda clean -afy && \

    rm -rf ~/.cache/pip



RUN echo "conda activate deepchem" >> ~/.bashrc

WORKDIR /root/mydir

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