Merge pull request #423 from VondrakMar/preprocess_parse

removed wront argument parsing in preprocess_data

mace/calculators/foundations_models.py

@@ -108,6 +108,7 @@ def mace_mp(
     mace_calc = MACECalculator(
         model_paths=model, device=device, default_dtype=default_dtype, **kwargs
     )
+    d3_calc = None
     if dispersion:
         gh_url = "https://github.com/pfnet-research/torch-dftd"
         try:

mace/cli/preprocess_data.py

@@ -97,16 +97,15 @@ def main() -> None:
     This script loads an xyz dataset and prepares
     new hdf5 file that is ready for training with on-the-fly dataloading
     """
-    args = tools.build_default_arg_parser().parse_args()
+    args = tools.build_preprocess_arg_parser().parse_args()
     run(args)
 
 
-def run(args: argparse.Namespace) -> None:
+def run(args: argparse.Namespace):
     """
     This script loads an xyz dataset and prepares
     new hdf5 file that is ready for training with on-the-fly dataloading
     """
-    args = tools.build_preprocess_arg_parser().parse_args()
 
     # Setup
     tools.set_seeds(args.seed)

mace/cli/run_train.py

@@ -390,6 +390,7 @@ def run(args: argparse.Namespace) -> None:
         )
         model_config_foundation["atomic_energies"] = atomic_energies
         args.model = "FoundationMACE"
+        model_config = model_config_foundation  # pylint
     else:
         logging.info("Building model")
         if args.num_channels is not None and args.max_L is not None:
@@ -584,8 +585,8 @@ def run(args: argparse.Namespace) -> None:
                 args.start_swa = max(1, args.max_num_epochs // 4 * 3)
                 logging.info(f"Setting start swa to {args.start_swa}")
         if args.loss == "forces_only":
-            logging.info("Can not select swa with forces only loss.")
-        elif args.loss == "virials":
+            raise ValueError("Can not select swa with forces only loss.")
+        if args.loss == "virials":
             loss_fn_energy = modules.WeightedEnergyForcesVirialsLoss(
                 energy_weight=args.swa_energy_weight,
                 forces_weight=args.swa_forces_weight,