singularity_amber.def

BootStrap: docker
From: nvidia/cuda:11.7.0-devel-rockylinux8
Stage: compile

%files
../Amber22.tar.bz2 /opt
../AmberTools22.tar.bz2 /opt

%post 
dnf -y install tcsh make \
               which flex bison patch bc \
               libXt-devel libXext-devel \
               perl util-linux wget bzip2 \
               bzip2-devel zlib-devel \
	       python38 python38-devel \
	       fftw fftw-devel gcc-gfortran
               #gcc gcc-gfortran gcc-c++ cmake \
cd /opt
#compiling OpenSSL
curl -OL https://www.openssl.org/source/openssl-3.0.5.tar.gz
tar zxvf openssl-3.0.5.tar.gz
cd openssl-3.0.5
./Configure
make
make install
cd ..
#Compiling CMake
curl -OL https://github.com/Kitware/CMake/releases/download/v3.24.2/cmake-3.24.2.tar.gz
tar zxvf cmake-3.24.2.tar.gz
cd cmake-3.24.2
./bootstrap && make && make install
cd ..
#compiling Ambertool22 and Amber20 cpu serial
tar jxvf ./AmberTools22.tar.bz2
tar jxvf ./Amber22.tar.bz2
cd amber22_src/build/
./run_cmake
make install 
#compiling Ambertool22 and Amber20 gpu serial
sed -i -e "s/CUDA=FALSE/CUDA=TRUE/" run_cmake
./run_cmake
make install

%environment

export CUDA_HOME=/usr/local/cuda/
export PATH=/opt/cmake-3.24.2/bin/cmake:$PATH
export OPENSSL_ROOT_DIR=/opt/openssl-3.0.5/
export AMBERHOME=/opt/amber22/
export PATH="$AMBERHOME/bin:$PATH"
export LD_LIBRARY_PATH="$AMBERHOME/lib:$LD_LIBRARY_PATH"
export PYTHONPATH="$AMBERHOME/lib/python3.9/site-packages:$PYTHONPATH"