Update script for SLURM

BioinfoMachineLearning · Sep 25, 2024 · da0b08b · da0b08b
1 parent 07f70e2
commit da0b08b
Showing 1 changed file with 7 additions and 2 deletions.
diff --git a/scripts/build_inference_script.py b/scripts/build_inference_script.py
@@ -111,7 +111,7 @@
  "conda deactivate",
  ],
  "extract_outputs": [
- "python3 posebench/data/rfaa_output_extraction.py dataset={dataset} pocket_only_baseline={pocket_only_baseline}",
+ "python3 posebench/data/rfaa_output_extraction.py dataset={dataset} pocket_only_baseline={pocket_only_baseline} repeat_index={repeat_index}",
  ],
  "relax": [
  "python3 posebench/models/inference_relaxation.py method=rfaa dataset={dataset} cuda_device_index={cuda_device_index} pocket_only_baseline={pocket_only_baseline} relax_protein={relax_protein} remove_initial_protein_hydrogens=true",
@@ -506,7 +506,12 @@ def build_inference_script(
  f.write("# Extract outputs\n")
  for cmd in commands.get("extract_outputs", []):
  f.write(
- cmd.format(dataset=dataset, pocket_only_baseline=pocket_only_baseline) + "\n"
+ cmd.format(
+ dataset=dataset,
+ pocket_only_baseline=pocket_only_baseline,
+ repeat_index=repeat_index,
+ )
+ + "\n"
  )
  f.write("\n")