Haddock3 on cluster

1

Hi, I’m struggling with running Haddock3 on our cluster. I was able to compile and run Haddock3 on my personal computer following installation instruction. It works well. But I cannot reach this disk cause it’s not the shared one. And I don’t know how to make conda environment on remote shared disk. Or I was trying to but failed (using something like conda create python=3.9 --prefix /storage/…/install/haddock3. Please, do you have any suggestion how to compile/install Haddock3 on remote disk and properly set up environment?

2

Hi @mr_dizzy
As a HADDOCK3 user myself, I suggest two things:

  1. manually install the haddock3 python dependencies in an environment you can control on your cluster, install the haddock3 clients separately in that same environment (python setup.py install --no-deps), and run haddock3 from that environment

  2. Install miniconda on your account in the cluster, and install haddock in that miniconda version and run from there. In your job script you can than activate the miniconda environment:

source $HOME/miniconda3/bin/activate                                                                                                                                                                                                  
conda activate haddock3

I hope this helps,
Best,