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https://github.com/baker-laboratory/RoseTTAFold-All-Atom.git
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20 lines
513 B
Bash
20 lines
513 B
Bash
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#!/usr/bin/env bash
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# CLI args with defaults
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BATCH_SIZE=${1:-240}
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AMP=${2:-true}
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# choices: 'mu', 'alpha', 'homo', 'lumo', 'gap', 'r2', 'zpve', 'U0', 'U', 'H', 'G', 'Cv',
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# 'U0_atom', 'U_atom', 'H_atom', 'G_atom', 'A', 'B', 'C'
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TASK=homo
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python -m torch.distributed.run --nnodes=1 --nproc_per_node=gpu --max_restarts 0 --module \
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se3_transformer.runtime.inference \
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--amp "$AMP" \
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--batch_size "$BATCH_SIZE" \
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--use_layer_norm \
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--norm \
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--load_ckpt_path model_qm9.pth \
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--task "$TASK"
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