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8e04e6f | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 | #!/usr/bin/env bash
set -euo pipefail
source ${ROCM_PATH}/cuda/env.sh
export LD_LIBRARY_PATH="$CONDA_PREFIX/lib/python3.11/site-packages/fastpt/torch/lib:$LD_LIBRARY_PATH"
SCRIPT_DIR="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)"
REPO_ROOT="$(cd "$SCRIPT_DIR/../../../.." && pwd)"
#source ${REPO_ROOT}/env.sh
LAPROTEINA_ROOT="${LAPROTEINA_ROOT:-${ONESCIENCE_DATASETS_DIR}/la-proteina}"
LAPROTEINA_CHECKPOINTS_DIR="${LAPROTEINA_CHECKPOINTS_DIR:-$LAPROTEINA_ROOT/checkpoints_laproteina}"
export DATA_PATH="${DATA_PATH:-$LAPROTEINA_ROOT/dataset}"
if [[ ! -d "$DATA_PATH/pdb_train" ]]; then
echo "Error: PDB dataset directory not found: $DATA_PATH/pdb_train" >&2
echo "Set DATA_PATH to the directory that contains pdb_train." >&2
exit 1
fi
if [[ ! -f "$LAPROTEINA_CHECKPOINTS_DIR/AE1_ucond_512.ckpt" ]]; then
echo "Error: AE checkpoint not found: $LAPROTEINA_CHECKPOINTS_DIR/AE1_ucond_512.ckpt" >&2
echo "Set LAPROTEINA_ROOT or LAPROTEINA_CHECKPOINTS_DIR to the La-Proteina data location." >&2
exit 1
fi
export PYTHONPATH="$REPO_ROOT/src${PYTHONPATH:+:$PYTHONPATH}"
if [[ -n "${CONDA_PREFIX:-}" ]]; then
export LD_LIBRARY_PATH="$CONDA_PREFIX/lib${LD_LIBRARY_PATH:+:$LD_LIBRARY_PATH}"
fi
HYDRA_ARGS=("$@")
HAS_CK_PATH=0
for arg in "$@"; do
case "$arg" in
CK_PATH=*|+CK_PATH=*|++CK_PATH=*)
HAS_CK_PATH=1
;;
esac
done
if [[ "$HAS_CK_PATH" -eq 0 ]]; then
HYDRA_ARGS+=("+CK_PATH=$LAPROTEINA_ROOT")
fi
python "$SCRIPT_DIR/train_laproteina.py" "${HYDRA_ARGS[@]}"
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