230218818/esmfold repository overview

FROM nvidia/cuda:11.5.0-devel-centos7

RUN rm -rf /etc/yum.repos.d/*
COPY CentOS-Base.repo /etc/yum.repos.d
RUN yum update -y \
&& yum install git which centos-release-scl -y \
&& yum install -y devtoolset-7-gcc devtoolset-7-gcc-c++

COPY Miniconda3-latest-Linux-x86_64.sh /tmp/
RUN bash /tmp/Miniconda3-latest-Linux-x86_64.sh -b -p /opt/conda && rm /tmp/Miniconda3-latest-Linux-x86_64.sh
ENV PATH /opt/conda/bin:$PATH
RUN conda config --add channels https://mirrors.bfsu.edu.cn/anaconda/pkgs/free/ \
&& conda config --add channels https://mirrors.bfsu.edu.cn/anaconda/pkgs/main/ \
&& conda config --add channels https://mirrors.bfsu.edu.cn/anaconda/cloud/conda-forge/ \
&& conda config --add channels https://mirrors.bfsu.edu.cn/anaconda/cloud/bioconda/

COPY esm /opt/esm
WORKDIR /opt/esm/
RUN conda env create -f environment.yml \
&& source activate esmfold \
&& source /opt/rh/devtoolset-7/enable \
&& pip install fair-esm[esmfold] \
&& pip install 'openfold @ git+https://github.com/aqlaboratory/openfold.git@4b41059694619831a7db195b7e0988fc4ff3a307'