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]

src/autoplex/auto/rss/jobs.py

@@ -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
@@ -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,