Day 6: fix single-structure overfit templates

Day_6/templates/monomer.json

@@ -1,6 +1,6 @@
 {
     "uncond_92mer": {
         "input": null,
-        "contig": "92-92"
+        "length": "92-92"
     }
 }

Day_6/templates/single_structure.yaml

@@ -38,8 +38,11 @@ datasets:
   crop_size: 128                    # >= structure length (Top7 ~92) so it is never cropped
   max_atoms_in_crop: 1536
   train:
-    pdb:
-      probability: 0.0              # turn OFF the (unavailable) PDB datasets
+    # Set pdb to null (not probability 0): the loader instantiates every train dataset
+    # regardless of probability, so probability:0 would still try to read the unavailable
+    # interfaces_df.parquet. A null dataset is explicitly skipped (see
+    # recursively_instantiate_datasets_and_samplers).
+    pdb: null                       # remove the (unavailable) PDB datasets entirely
     monomer_distillation:
       probability: 1.0              # train only on our single structure
       # The monomer config sets `b_factor_min: 70` — a pLDDT threshold meant for AF2 models.

Day_6/templates/submit_train.sh

@@ -25,16 +25,19 @@
 ##BSUB -N
 
 # --- activate the course environment (same two lines as Day 1) ---
-source /dtu/blackhole/00/c27666/miniforge/bin/activate
+source /dtu/blackhole/00/c27666/miniforge3/bin/activate
 conda activate protein-design
 
 # --- (optional) Weights & Biases: uncomment and set your key to log live curves ---
 # export WANDB_API_KEY=...
 
+# --- show the full Python traceback on any Hydra job failure (debugging) ---
+export HYDRA_FULL_ERROR=1
+
 # --- paths ---
 # Run this script FROM the foundry repo root. DATA is the folder you made in Exercise 4,
 # containing both af2_distillation_facebook.parquet and monomer.json. EDIT this path.
-DATA="$HOME/single_structure_data"
+DATA="$PWD/single_structure_data"   # foundry repo root holds single_structure_data/
 LOGS="$PWD/logs"
 
 # --- launch training ---