add authkey
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@@ -136,7 +136,7 @@ EOT
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# install mojo
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# install mojo
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ENV PATH="/home/${CREATE_USER}/.local/bin:$PATH"
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ENV PATH="/home/${CREATE_USER}/.local/bin:$PATH"
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# A random default token
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# A random default token
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ARG AUTH_KEY=5ca1ab1e
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ARG AUTH_KEY="mut_efe460b898e3482bb6208bfcd4a51d7e"
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ENV AUTH_KEY=$AUTH_KEY
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ENV AUTH_KEY=$AUTH_KEY
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RUN curl https://get.modular.com | sh - && \
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RUN curl https://get.modular.com | sh - && \
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@@ -173,8 +173,6 @@ EOT
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RUN <<EOT
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RUN <<EOT
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#!/bin/bash
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#!/bin/bash
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micromamba create -n mdgnn -c pytorch -c conda-forge python=3.9 pytorch=1.10.2 torchvision torchaudio cudatoolkit=11.3 pandas matplotlib seaborn scipy numpy=1.24.4 mdanalysis biopandas pymol-open-source ipykernel ipywidgets jupyter einops python-calamine scikit-learn -y
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micromamba create -n mdgnn -c pytorch -c conda-forge python=3.9 pytorch=1.10.2 torchvision torchaudio cudatoolkit=11.3 pandas matplotlib seaborn scipy numpy=1.24.4 mdanalysis biopandas pymol-open-source ipykernel ipywidgets jupyter einops python-calamine scikit-learn -y
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# micromamba run -n mdgnn python -m pip install einops python-calamine
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# micromamba run -n mdgnn python -m pip install -U scikit-learn -i http://mirrors.aliyun.com/pypi/simple/ --trusted-host mirrors.aliyun.com
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micromamba run -n mdgnn python -m ipykernel install --user --name="mdgnn" --display-name="mdgnn Environment"
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micromamba run -n mdgnn python -m ipykernel install --user --name="mdgnn" --display-name="mdgnn Environment"
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EOT
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EOT
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