Merge pull request #1 from hjhk258/main

Fix

mace-bench/reproduce/init_7net.sh

-#!/bin/bash
+
 
 pip install torch_scatter==2.1.2+pt24cu121 -f https://pytorch-geometric.com/whl/torch-2.4.0+cu121.html
 pip install torch_sparse==0.6.18+pt24cu121 -f https://pytorch-geometric.com/whl/torch-2.4.0+cu121.html 

mace-bench/reproduce/init_mace.sh

-#!/bin/bash
-
 pip install torch_scatter==2.1.2+pt24cu121 -f https://pytorch-geometric.com/whl/torch-2.4.0+cu121.html
 pip install torch_sparse==0.6.18+pt24cu121 -f https://pytorch-geometric.com/whl/torch-2.4.0+cu121.html 
 pip install torch_spline_conv==1.2.2+pt24cu121 -f https://pytorch-geometric.com/whl/torch-2.4.0+cu121.html

mace-bench/reproduce/perf_v2_base/run_mace.sh

-#!/bin/bash
 
 python ../mace_opt_new.py --n_jobs 64 --molecule_single 46 \
     --target_folder ../../data/perf_v2/ --model small --n_gpus 4 --gpu_offset 0 \

mace-bench/reproduce/perf_v2_batch/opt.sh

-#!/bin/bash
 
 rm -r *_result_*