#!/bin/bash
#
# 单进程预测脚本 - 稳定但较慢，适合小数据集或测试
#
# 用法:
#   bash scripts/run_single_predict.sh [输入文件] [输出文件] [GPU设备]
#
# 示例:
#   bash scripts/run_single_predict.sh data.csv output.csv cuda:0
#   bash scripts/run_single_predict.sh data.csv output.csv cpu
#
# 作者: AI Assistant
# 日期: 2025-10-17

set -e

INPUT_FILE="${1:-Data/fragment/Frags-Enamine-18M.csv}"
OUTPUT_FILE="${2:-Data/fragment/Frags-Enamine-18M_predicted.csv}"
GPU_DEVICE="${3:-cuda:0}"

echo "============================================================"
echo "🚀 单进程预测（稳定模式）"
echo "============================================================"
echo "  输入: $INPUT_FILE"
echo "  输出: $OUTPUT_FILE"
echo "  设备: $GPU_DEVICE"
echo "============================================================"
echo ""

pixi run python utils/batch_predictor.py \
    --input "$INPUT_FILE" \
    --output "$OUTPUT_FILE" \
    --device "$GPU_DEVICE" \
    --n-processes 1 \
    --verbose

echo ""
echo "✅ 完成"