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Unverified Commit 61ec3ad9 authored by zcxzcx1's avatar zcxzcx1 Committed by GitHub
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Update csp.sh 

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parent 374e0d25
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csp.sh
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......@@ -5,7 +5,7 @@ TAR_DIR="${TOP_DIR}/test"
mkdir -p "${TAR_DIR}"
cd ${TAR_DIR}
# conformer search and structure generation
# conformer search and structure generation steps
# change --mode to conformer_only or structure_only to seperate the process.
python "${TOP_DIR}/main.py" --path ${TAR_DIR} --smiles "C1CC2=COC=C12" \
--molecule_num_in_cell 1 --space_group_list 14,61 --add_name XULDUD --max_workers 16 \
......@@ -18,7 +18,7 @@ python "${TOP_DIR}/main.py" --path ${TAR_DIR} --smiles "C1CC2=COC=C12" \
# --space_group_list 14,61 --add_name XULDUD --max_workers 16 --num_generation 100 \
# --use_conformers 4 --mode structure_only > generate_structure.log 2>&1
# opt structures using mace, --batch_size 0 means auto batch size only for mace
# opt structures using mace step, --batch_size 0 means auto batch size only for mace
mkdir -p "${TAR_DIR}/mace_opt"
cd "${TAR_DIR}/mace_opt"
python "${TOP_DIR}/mace-bench/scripts/opt_batch.py" --target_folder "${TAR_DIR}/structures" \
......
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