Add new makers for unified training data generation

src/autoplex/auto/rss/flows.py

@@ -107,7 +107,7 @@ def make(self, **kwargs):
 
             - 'test_error': float, The test error from the last completed training step.
             - 'pre_database_dir': str, Path to the directory containing the pre-existing database for resuming.
-            - 'mlip_path': str, Path to the file of a previous MLIP model.
+            - 'mlip_path': str | Path, Path to the file of a previous MLIP model.
             - 'isolated_atom_energies': dict, A dictionary with isolated atom energy values mapped to atomic numbers.
 
         generated_struct_numbers: list[int]
@@ -286,7 +286,7 @@ def make(self, **kwargs):
 
             - 'test_error': float, The test error of the fitted MLIP.
             - 'pre_database_dir': str, The directory of the latest RSS database.
-            - 'mlip_path': List of path to the latest fitted MLIP.
+            - 'mlip_path': str | Path, Path to the latest fitted MLIP.
             - 'isolated_atom_energies': dict, The isolated energy values.
             - 'current_iter': int, The current iteration index.
             - 'kb_temp': float, The temperature (in eV) for Boltzmann sampling.

src/autoplex/auto/rss/jobs.py

@@ -229,7 +229,7 @@ def initial_rss(
 
         - 'test_error': float, The test error of the fitted MLIP.
         - 'pre_database_dir': str, The directory of the preprocessed database.
-        - 'mlip_path': List of path to the fitted MLIP.
+        - 'mlip_path': Path to the fitted MLIP.
         - 'isolated_atom_energies': dict, The isolated energy values.
         - 'current_iter': int, The current iteration index, set to 0.
     """
@@ -257,17 +257,18 @@ def initial_rss(
     do_dft_static = DFTStaticLabelling(
         e0_spin=e0_spin,
         isolatedatom_box=isolatedatom_box,
-        isolated_atom=include_isolated_atom,
-        dimer=include_dimer,
+        include_isolated_atom=include_isolated_atom,
+        include_dimer=include_dimer,
         dimer_box=dimer_box,
         dimer_range=dimer_range,
         dimer_num=dimer_num,
         custom_incar=custom_incar,
         custom_potcar=custom_potcar,
         static_energy_maker=static_energy_maker,
         static_energy_maker_isolated_atoms=static_energy_maker_isolated_atoms,
+        config_type=config_type,
     ).make(
-        structures=do_randomized_structure_generation.output, config_type=config_type
+        structures=do_randomized_structure_generation.output,
     )
     do_data_collection = collect_dft_data(
         dft_ref_file=dft_ref_file, rss_group=rss_group, dft_dirs=do_dft_static.output
@@ -315,7 +316,7 @@ def initial_rss(
         output={
             "test_error": do_mlip_fit.output["test_error"],
             "pre_database_dir": do_data_preprocessing.output,
-            "mlip_path": do_mlip_fit.output["mlip_path"],
+            "mlip_path": do_mlip_fit.output["mlip_path"][0],
             "isolated_atom_energies": do_data_collection.output[
                 "isolated_atom_energies"
             ],
@@ -410,8 +411,8 @@ def do_rss_iterations(
                 The test error of the fitted MLIP.
             pre_database_dir: str
                 The directory of the preprocessed database.
-            mlip_path: list[str]
-                List of path to the fitted MLIP.
+            mlip_path: str | path
+                Path to the fitted MLIP.
             isolated_atom_energies: dict
                 The isolated energy values.
             current_iter: int
@@ -573,7 +574,7 @@ def do_rss_iterations(
 
         - 'test_error': float, The test error of the fitted MLIP.
         - 'pre_database_dir': str, The directory of the preprocessed database.
-        - 'mlip_path': List of path to the fitted MLIP.
+        - 'mlip_path': Path to the fitted MLIP.
         - 'isolated_atom_energies': dict, The isolated energy values.
         - 'current_iter': int, The current iteration index.
         - 'kt': float, The temperature (in eV) for Boltzmann sampling.
@@ -650,23 +651,27 @@ def do_rss_iterations(
             num_of_selection=num_of_rss_selected_structs,
             bcur_params=bcur_params,
             traj_path=do_rss.output,
+            traj_type="rss",
             random_seed=random_seed,
             isolated_atom_energies=input["isolated_atom_energies"],
             remove_traj_files=remove_traj_files,
         )
         do_dft_static = DFTStaticLabelling(
             e0_spin=e0_spin,
             isolatedatom_box=isolatedatom_box,
-            isolated_atom=include_isolated_atom,
-            dimer=include_dimer,
+            include_isolated_atom=include_isolated_atom,
+            include_dimer=include_dimer,
             dimer_box=dimer_box,
             dimer_range=dimer_range,
             dimer_num=dimer_num,
             custom_incar=custom_incar,
             custom_potcar=custom_potcar,
             static_energy_maker=static_energy_maker,
             static_energy_maker_isolated_atoms=static_energy_maker_isolated_atoms,
-        ).make(structures=do_data_sampling.output, config_type=config_type)
+            config_type=config_type,
+        ).make(
+            structures=do_data_sampling.output,
+        )
         do_data_collection = collect_dft_data(
             dft_ref_file=dft_ref_file,
             rss_group=rss_group,
@@ -713,7 +718,7 @@ def do_rss_iterations(
             input={
                 "test_error": do_mlip_fit.output["test_error"],
                 "pre_database_dir": do_data_preprocessing.output,
-                "mlip_path": do_mlip_fit.output["mlip_path"],
+                "mlip_path": do_mlip_fit.output["mlip_path"][0],
                 "isolated_atom_energies": input["isolated_atom_energies"],
                 "current_iter": current_iter,
                 "kt": kt,