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

rf2aa/SE3Transformer/scripts/predict.sh

@@ -0,0 +1,19 @@
+#!/usr/bin/env bash
+
+# CLI args with defaults
+BATCH_SIZE=${1:-240}
+AMP=${2:-true}
+
+
+# choices: 'mu', 'alpha', 'homo', 'lumo', 'gap', 'r2', 'zpve', 'U0', 'U', 'H', 'G', 'Cv',
+#          'U0_atom', 'U_atom', 'H_atom', 'G_atom', 'A', 'B', 'C'
+TASK=homo
+
+python -m torch.distributed.run --nnodes=1 --nproc_per_node=gpu --max_restarts 0 --module \
+  se3_transformer.runtime.inference \
+  --amp "$AMP" \
+  --batch_size "$BATCH_SIZE" \
+  --use_layer_norm \
+  --norm \
+  --load_ckpt_path model_qm9.pth \
+  --task "$TASK"