diff --git a/configs/scripts/build_inference_script.yaml b/configs/scripts/build_inference_script.yaml index 3def9a1..ac71010 100644 --- a/configs/scripts/build_inference_script.yaml +++ b/configs/scripts/build_inference_script.yaml @@ -5,7 +5,7 @@ dataset: astex_diverse # the dataset to use - NOTE: must be one of (`posebusters repeat_index: 1 # the repeat index which was used for inference cuda_device_index: 0 # the CUDA device index to use for inference (for all methods except AutoDock-Vina) output_script_dir: ${oc.env:PROJECT_ROOT}/scripts/inference # the directory in which to save the output script -export_hpc_headers: false # whether to insert HPC headers into the output script +export_hpc_headers: false # whether to insert high-performance computing (by default, SLURM) headers into the output script # sweep arguments: sweep: false # whether to build all combinations of method-dataset run scripts methods_to_sweep: [ diff --git a/scripts/build_inference_script.py b/scripts/build_inference_script.py index 5c809cf..a20e829 100644 --- a/scripts/build_inference_script.py +++ b/scripts/build_inference_script.py @@ -252,9 +252,13 @@ def build_inference_script( return os.makedirs(output_script_dir, exist_ok=True) + vina_binding_site_method_suffix = ( + f"_{vina_binding_site_method}" if method in ["vina", "ensemble"] else "" + ) + hpc_suffix = "_hpc" if export_hpc_headers else "" output_script = os.path.join( output_script_dir, - f"{method}_{dataset}{'_hpc' if export_hpc_headers else ''}_inference_{repeat_index}.sh", + f"{method}{vina_binding_site_method_suffix}_{dataset}{hpc_suffix}_inference_{repeat_index}.sh", ) # Build script in sections