Update Dockerfile

Dockerfile

@@ -2,6 +2,7 @@ FROM nvidia/cuda:12.2.2-runtime-ubuntu22.04
 ENV MAXIT_INSTALL_DIR=/home/apps/maxit/11.200
 ENV INSTALLDIR=/home/apps/
 ENV HELIXFOLD3DIR=${INSTALLDIR}/PaddleHelix/apps/protein_folding/helixfold3
+ENV PATH="${HELIXFOLD3DIR}/conda/condabin:${PATH}"
 
 RUN apt-get update && apt-get install -y \
     wget \
@@ -41,6 +42,15 @@ RUN mkdir -p ${INSTALLDIR} && \
   wget -q -P . https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh && \
   bash ./Miniconda3-latest-Linux-x86_64.sh -b -p ${HELIXFOLD3DIR}/conda && \
   rm Miniconda3-latest-Linux-x86_64.sh && \
-  . "${HELIXFOLD3DIR}/conda/etc/profile.d/conda.sh"
+  . "${HELIXFOLD3DIR}/conda/etc/profile.d/conda.sh" && \
+  conda create -n helixfold -c conda-forge python=3.9 -y && \
+  conda install -y -c bioconda hmmer==3.3.2 kalign2==2.04 hhsuite==3.3.0 -n helixfold && \
+  conda install -y -c conda-forge openbabel -n helixfold && \
+  # cudnn 8.4.0のインストール
+  conda install -y -c conda-forge cudatoolkit==11.8.0 cudnn==8.4.1.50 -n helixfold && \
 
+  conda activate helixfold && \
+  python3.9 -m pip install https://paddle-wheel.bj.bcebos.com/2.5.1/linux/linux-gpu-cuda11.7-cudnn8.4.1-mkl-gcc8.2-avx/paddlepaddle_gpu-2.5.1.post117-cp39-cp39-linux_x86_64.whl && \
+  python3.9 -m pip install -r requirements.txt
+
 WORKDIR /opt