From 7743e1da8e1ac34f94bc064b3b481afb6f3db36e Mon Sep 17 00:00:00 2001
From: hotwa <pylyzeng@gmail.com>
Date: Thu, 22 Feb 2024 17:09:33 +0800
Subject: [PATCH] update

---
 spawnerdockerfile/Dockerfile.base-notebook | 8 +++++---
 1 file changed, 5 insertions(+), 3 deletions(-)

diff --git a/spawnerdockerfile/Dockerfile.base-notebook b/spawnerdockerfile/Dockerfile.base-notebook
index 9b7eb37..6007e20 100644
--- a/spawnerdockerfile/Dockerfile.base-notebook
+++ b/spawnerdockerfile/Dockerfile.base-notebook
@@ -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