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lines changed Original file line number Diff line number Diff line change @@ -4,11 +4,13 @@ This is a convinience [Alphafold3](https://github.com/google-deepmind/alphafold3
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55- Splits MSA (CPU-heavy) and structure prediction (GPU-heavy) steps and submits jobs accordingly
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7+ - GPU jobs will be batched for efficiency. 20 predictions will be run on each GPU.
8+
79- Parallel execution and checkpointing
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911- Smart resource usage. Failed jobs will be automatically submitted again with higher resources including better GPUs when neccessary.
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11- - The pipeline will use GPUs with GPU compute capability > 8 to prevent problems.
13+ - The pipeline will use GPUs with GPU compute capability > 8 to prevent problems.
1214
1315# Usage
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@@ -43,7 +45,7 @@ module load nextflow/24.10.3
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4446export NXF_OPTS=" -Xms1G -Xmx8G"
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46- nextflow run UnityHPC/alphafold3-batch \
48+ nextflow run UnityHPC/alphafold3-batch -r v0.2.0 \
4749 --json_dir /path/to/json_dir \
4850 --output_dir /path/to/results \
4951 --model_dir /path/to/model/dir \
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