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Unverified Commit 9383aaea authored by hjhk258's avatar hjhk258 Committed by GitHub
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Revise optimization command in README.md 

Updated optimization command for 7net in README.
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README.md
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...@@ -71,14 +71,16 @@ Explanations for all arguments are provided in main.py and mace-bench/scripts/op ...@@ -71,14 +71,16 @@ Explanations for all arguments are provided in main.py and mace-bench/scripts/op
```sh ```sh
#!/bin/bash #!/bin/bash
conda create -n 7net-cueq python=3.10 -y && conda activate 7net-cueq 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 ./reproduce/init_7net.sh && source util/env.sh
# Use a fixed batch size for structural optimization # Use a fixed batch size for structural optimization
python ../../scripts/opt_batch.py --target_folder "../../data/perf_v2" \ # The optimization command for 7net is given in csp.sh
--molecule_single 46 --gpu_offset 0 --n_gpus 4 --num_workers 4 \ python "${TOP_DIR}/mace-bench/scripts/opt_batch.py" --target_folder "${TAR_DIR}/structures" \
--batch_size 2 --max_steps 3000 --filter1 UnitCellFilter \ --molecule_single 13 --gpu_offset 0 --n_gpus 8 --num_workers 48 --batch_size 2 \
--filter2 UnitCellFilter --optimizer1 BFGSFusedLS --optimizer2 BFGS \ --max_steps 3000 --filter1 UnitCellFilter --filter2 UnitCellFilter \
--num_threads 2 --cueq true --use_ordered_files true --model sevennet --optimizer1 BFGSFusedLS --optimizer2 BFGS --num_threads 2 --cueq true \
--use_ordered_files true --model sevennet > opt.log 2>&1
``` ```
## License ## License
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