Initial commit: RoseTTAFold-All-Atom configured for Wes with Harbor images and s3:// paths

rf2aa/SE3Transformer/scripts/benchmark_train.sh

@@ -0,0 +1,18 @@
+#!/usr/bin/env bash
+# Script to benchmark single-GPU training performance, with bases precomputation
+
+# CLI args with defaults
+BATCH_SIZE=${1:-240}
+AMP=${2:-true}
+
+CUDA_VISIBLE_DEVICES=0 python -m se3_transformer.runtime.training \
+  --amp "$AMP" \
+  --batch_size "$BATCH_SIZE" \
+  --epochs 6 \
+  --use_layer_norm \
+  --norm \
+  --save_ckpt_path model_qm9.pth \
+  --task homo \
+  --precompute_bases \
+  --seed 42 \
+  --benchmark