bindcraft-1.1.0.def

Bootstrap: docker
From: ubuntu:24.04

%post
DEBIAN_FRONTEND=noninteractive
apt-get update 
apt-get install -yq  wget ca-certificates git gcc g++ gfortran 
wget /~https://github.com/conda-forge/miniforge/releases/latest/download/Miniforge3-Linux-x86_64.sh
bash Miniforge3-Linux-x86_64.sh -b -p /apps/miniforge
bash -c "source /apps/miniforge/etc/profile.d/conda.sh
git clone /~https://github.com/martinpacesa/BindCraft
cd BindCraft
git checkout v1.1.0
sed -i '67,75d' install_bindcraft.sh
bash install_bindcraft.sh --cuda '12.4' --pkg_manager 'conda'
"

%environment

%runscript
exec bash -c "source /apps/miniforge/etc/profile.d/conda.sh
conda activate BindCraft
$@"