49 lines
2.0 KiB
Modula-2
49 lines
2.0 KiB
Modula-2
Bootstrap: docker
|
|
From: ubuntu:22.04
|
|
|
|
%files
|
|
.condarc /root/.condarc
|
|
4i24.pdb /root/4i24.pdb
|
|
test.list /root/test.list
|
|
_foldxLinux64.tar_.gz /root/_foldxLinux64.tar_.gz
|
|
EvoEF2-master.zip /root/EvoEF2-master.zip
|
|
install_scwrl4.0.2_64bit_2020_linux /root/install_scwrl4.0.2_64bit_2020_linux
|
|
mutation.py /root/mutation.py
|
|
pyrosetta-2023.31+release.1799523-py311_0.tar.bz2 /root/pyrosetta-2023.31+release.1799523-py311_0.tar.bz2
|
|
noarch/repodata.json /root/repodata.json
|
|
|
|
%post
|
|
cd /root && \
|
|
apt-get update && \
|
|
apt-get install tzdata -y && \
|
|
ln -snf /usr/share/zoneinfo/$TZ /etc/localtime && echo $TZ > /etc/timezone && \
|
|
apt-get install git zip wget bzip2 libgl1-mesa-glx g++ -y && \
|
|
unzip EvoEF2-master.zip && \
|
|
chmod +x EvoEF2-master/build.sh && \
|
|
cd EvoEF2-master && \
|
|
./build.sh && \
|
|
cd .. && \
|
|
tar zxvf _foldxLinux64.tar_.gz && \
|
|
chmod +x install_scwrl4.0.2_64bit_2020_linux && \
|
|
echo -e "Y\nLicense Holder Name" | ./install_scwrl4.0.2_64bit_2020_linux ./ && \
|
|
wget -qO- https://micromamba.snakepit.net/api/micromamba/linux-64/latest | tar -xvj bin/micromamba && \
|
|
./bin/micromamba shell init --shell bash --root-prefix=~/micromamba && \
|
|
mkdir -p /root/noarch && \
|
|
mv repodata.json /root/noarch && \
|
|
mv pyrosetta-2023.31+release.1799523-py311_0.tar.bz2 /root/noarch && \
|
|
./bin/micromamba create -n pyrosetta -c conda-forge -c default -c bioconda python=3.11 click loguru biopython pymol-open-source noarch/pyrosetta-2023.31+release.1799523-py311_0.tar.bz2 -y && \
|
|
apt-get autoremove -y && \
|
|
apt-get clean && \
|
|
rm -rf /var/lib/apt/lists/* EvoEF2-master.zip install_scwrl4.0.2_64bit_2020_linux _foldxLinux64.tar_.gz noarch/*
|
|
|
|
%environment
|
|
export author="lingyuzeng"
|
|
export version="1.0.0"
|
|
export PATH="/root/bin:/root/micromamba/bin:${PATH}"
|
|
export CONDA_PREFIX="/root/micromamba/envs/pyrosetta"
|
|
export DEBIAN_FRONTEND="noninteractive"
|
|
export TZ="EAsia/Shanghai"
|
|
|
|
%runscript
|
|
exec /root/micromamba/envs/pyrosetta/bin/python /root/mutation.py "$@"
|