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INSTALLATION on ALCF SOPHIA/ POLARIS

We will leverage the NVIDIA specific conda setup provided by ALCF.

module load conda; conda activate

conda create --prefix=/path/MISTRAL_CL_CONDA  --clone base 

To activate this environment, use

    $ conda activate /path/MISTRAL_CL_CONDA

To deactivate an active environment, use

    $ conda deactivate

Update and install additional packages.

conda install conda-forge::rdkit

pip install equinox   ruff sentencepiece    openpyxl quax 

INSTALLATION on ANL JLSE : NVIDIA GH200

All the production runs were performed on NVIDIA GH200. We used a Miniconda for 'Linux-aarch64'. Next steps are easy.

conda env create -f env/env_gh200.yml 

To activate this environment, use

$ conda activate py_gh200

To deactivate an active environment, use

$ conda deactivate