#!/bin/sh

. ~/alphafold3_venv/bin/activate
export PATH=~/hmmer/bin:$PATH

# To work around a known XLA issue causing the compilation time to greatly
# increase, the following environment variable setting XLA flags must be enabled
# when running AlphaFold 3:
export XLA_FLAGS="--xla_gpu_enable_triton_gemm=false"
# Memory settings used for folding up to 5,120 tokens on A100 80 GB.
export XLA_PYTHON_CLIENT_PREALLOCATE=true
export XLA_CLIENT_MEM_FRACTION=0.95

echo python3 ~/af3_local/run_alphafold3.py $*

python3 ~/af3_local/run_alphafold3.py $*