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openforcefield · Nov 22, 2024 · a8b5a11 · a8b5a11
1 parent 68fc412
commit a8b5a11
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/torsions.py b/torsions.py
@@ -35,6 +35,7 @@ def _main(forcefield, dataset, sqlite_file, out_dir, procs, invalidate_cache):
             crc = QCArchiveTorsionDataset.model_validate_json(inp.read())
         store = TorsionStore.from_torsion_dataset(crc, sqlite_file)
 
+    print(f"num molecule IDs: {len(store.get_molecule_ids())}", flush=True)
     print(f"started optimizing store with {procs=}", flush=True)
     start = time.time()
     store.optimize_mm(force_field=forcefield, n_processes=procs)