DeepEMhancer wrapper workaround

Install, Configure and Update
1

The issue described here still exists depending on the SLURM configuration.

Just wanted to post a different solution, remove -g 0 from $@ and using $SLURM_JOB_GPUS instead. (Recall you already need a shim to run it on GPU).

Modified deepemhancer_gpu wrapper shim:

#!/usr/bin/env bash
if command -v conda > /dev/null 2>&1; then
conda deactivate > /dev/null 2>&1 || true  # ignore any errors
conda deactivate > /dev/null 2>&1 || true  # ignore any errors
fi
unset _CE_CONDA
unset CONDA_DEFAULT_ENV
unset CONDA_EXE
unset CONDA_PREFIX
unset CONDA_PROMPT_MODIFIER
unset CONDA_PYTHON_EXE
unset CONDA_SHLVL
unset PYTHONPATH
unset LD_PRELOAD
unset LD_LIBRARY_PATH

# Remove -g 0 from $@
skip=0
for arg do
    case $1 in
        -g)
            if [ "$2" = 0 ]; then
                skip=2
            fi
    esac

    if [ "$skip" -eq 0 ]; then
        set -- "$@" "$1"
    else
        skip=$(( skip - 1 ))
    fi
    shift
done

. /path/to/miniforge3/etc/profile.d/conda.sh
conda activate /path/to/miniforge3/envs/deepEMhancer_env
exec deepemhancer -g $SLURM_JOB_GPUS $@