Unverified Commit 326aa0db authored by hjhk258's avatar hjhk258 Committed by GitHub
Browse files

Update README with 7net optimization command

Added optimization command details for 7net in README.
parent 9383aaea
......@@ -73,9 +73,11 @@ Explanations for all arguments are provided in main.py and mace-bench/scripts/op
conda create -n 7net-cueq python=3.10 -y && conda activate 7net-cueq
cd BOMLIP-CSP/mace-bench
./reproduce/init_7net.sh && source util/env.sh
```
The optimization command for 7net is given in csp.sh
```sh
# Use a fixed batch size for structural optimization
# The optimization command for 7net is given in csp.sh
python "${TOP_DIR}/mace-bench/scripts/opt_batch.py" --target_folder "${TAR_DIR}/structures" \
--molecule_single 13 --gpu_offset 0 --n_gpus 8 --num_workers 48 --batch_size 2 \
--max_steps 3000 --filter1 UnitCellFilter --filter2 UnitCellFilter \
......
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