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add mdgnn

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hotwa
2024-02-22 17:12:01 +08:00
parent 0c69c8574b
commit d54020f61b
1 changed files with 5 additions and 3 deletions
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spawnerdockerfile/Dockerfile.base-notebook
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@@ -164,6 +164,7 @@ EOT
# Install Rust
RUN <<EOT
#!/bin/bash
curl --proto '=https' --tlsv1.2 -sSf https://sh.rustup.rs | sh -s -- -y
source $HOME/.cargo/env
cargo install evcxr_jupyter
@@ -171,9 +172,10 @@ evcxr_jupyter --install
EOT
RUN <<EOT
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 -y
micromamba run -n mdgnn python -m pip install einops
micromamba run -n mdgnn python -m pip install -U scikit-learn -i http://mirrors.aliyun.com/pypi/simple/ --trusted-host mirrors.aliyun.com
#!/bin/bash
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
# micromamba run -n mdgnn python -m pip install einops python-calamine
# micromamba run -n mdgnn python -m pip install -U scikit-learn -i http://mirrors.aliyun.com/pypi/simple/ --trusted-host mirrors.aliyun.com
micromamba run -n mdgnn python -m ipykernel install --user --name="mdgnn" --display-name="mdgnn Environment"
EOT