fix hypers logic

src/estimate_error.py

@@ -9,7 +9,7 @@
 from torch_geometric.nn import DataParallel
 
 
-from .hypers import set_hypers_from_files
+from .hypers import load_hypers_from_file
 from .pet import PET, PETMLIPWrapper
 from .utilities import get_rmse, get_mae, set_reproducibility
 import argparse
@@ -51,7 +51,7 @@ def main():
 
     # loading default values for the new hypers potentially added into the codebase after the calculation is done
     # assuming that the default values do not change the logic
-    hypers = set_hypers_from_files(HYPERS_PATH, args.default_hypers_path, check_duplicated = False)
+    hypers = load_hypers_from_file(HYPERS_PATH)
     FITTING_SCHEME = hypers.FITTING_SCHEME
     MLIP_SETTINGS = hypers.MLIP_SETTINGS
     ARCHITECTURAL_HYPERS = hypers.ARCHITECTURAL_HYPERS

src/hypers.py

@@ -3,13 +3,13 @@
 import re
 import inspect
 
-def propagate_duplicated_params(provided_hypers, default_hypers, first_key, second_key, check_duplicated):
-    if check_duplicated:
-        if (first_key in provided_hypers.keys()) and (second_key in provided_hypers.keys()):
-            raise ValueError(f"only one of {first_key} and {second_key} should be provided")
+def propagate_duplicated_params(provided_hypers, default_hypers, first_key, second_key):
+
+    if (first_key in provided_hypers.keys()) and (second_key in provided_hypers.keys()):
+        raise ValueError(f"only one of {first_key} and {second_key} should be provided")
 
-        if (first_key in default_hypers.keys()) and (second_key in default_hypers.keys()):
-            raise ValueError(f"only one of {first_key} and {second_key} should be in default hypers")
+    if (first_key in default_hypers.keys()) and (second_key in default_hypers.keys()):
+        raise ValueError(f"only one of {first_key} and {second_key} should be in default hypers")
 
     output_key, output_value = None, None
     for key in [first_key, second_key]:
@@ -34,7 +34,7 @@ def check_is_shallow(hypers):
             raise ValueError("Nesting of more than two is not supported")
 
 
-def combine_hypers(provided_hypers, default_hypers, check_duplicated):
+def combine_hypers(provided_hypers, default_hypers):
     group_keys = ['ARCHITECTURAL_HYPERS', 'FITTING_SCHEME', 'MLIP_SETTINGS']
     for key in provided_hypers.keys():
         if key not in group_keys:
@@ -58,7 +58,7 @@ def combine_hypers(provided_hypers, default_hypers, check_duplicated):
                          ['EPOCHS_WARMUP', 'EPOCHS_WARMUP_ATOMIC']]
         else:
             duplicated_params = []
-        result[key] = combine_hypers_shallow(provided_now, default_now, check_duplicated,
+        result[key] = combine_hypers_shallow(provided_now, default_now,
                                               duplicated_params)
 
 
@@ -75,7 +75,7 @@ def combine_hypers(provided_hypers, default_hypers, check_duplicated):
 
     return result
 
-def combine_hypers_shallow(provided_hypers, default_hypers, check_duplicated,
+def combine_hypers_shallow(provided_hypers, default_hypers,
                             duplicated_params):  
     check_is_shallow(provided_hypers)
     check_is_shallow(default_hypers)  
@@ -102,7 +102,7 @@ def combine_hypers_shallow(provided_hypers, default_hypers, check_duplicated,
 
 
     for el in duplicated_params:
-        dupl_key, dupl_value = propagate_duplicated_params(provided_hypers, default_hypers, el[0], el[1], check_duplicated)               
+        dupl_key, dupl_value = propagate_duplicated_params(provided_hypers, default_hypers, el[0], el[1])               
         result[dupl_key] = dupl_value
 
     return result
@@ -145,7 +145,7 @@ def load_hypers_from_file(path_to_hypers):
 
 
 def set_hypers_from_files(path_to_provided_hypers,
-                           path_to_default_hypers, check_duplicated = True):
+                           path_to_default_hypers):
 
 
     loader = yaml.SafeLoader
@@ -168,7 +168,7 @@ def set_hypers_from_files(path_to_provided_hypers,
         default_hypers = yaml.load(f, Loader = loader)
         fix_Nones_in_yaml(default_hypers)
 
-    combined_hypers = combine_hypers(provided_hypers, default_hypers, check_duplicated)
+    combined_hypers = combine_hypers(provided_hypers, default_hypers)
     return Hypers(combined_hypers)
 
 

src/single_struct_calculator.py

@@ -5,18 +5,18 @@
 
 from .data_preparation import get_compositional_features
 from .molecule import Molecule
-from .hypers import set_hypers_from_files
+from .hypers import load_hypers_from_file
 from .pet import PET, PETMLIPWrapper
 
 
 class SingleStructCalculator():
-    def __init__(self, path_to_calc_folder, checkpoint="best_val_rmse_both_model", default_hypers_path="default_hypers.yaml", device="cpu"): 
+    def __init__(self, path_to_calc_folder, checkpoint="best_val_rmse_both_model", device="cpu"): 
         hypers_path = path_to_calc_folder + '/hypers_used.yaml'
         path_to_model_state_dict = path_to_calc_folder + '/' + checkpoint + '_state_dict'
         all_species_path = path_to_calc_folder + '/all_species.npy'
         self_contributions_path = path_to_calc_folder + '/self_contributions.npy'
 
-        hypers = set_hypers_from_files(hypers_path, default_hypers_path, check_duplicated = False)
+        hypers = load_hypers_from_file(hypers_path)
 
         MLIP_SETTINGS = hypers.MLIP_SETTINGS
         ARCHITECTURAL_HYPERS = hypers.ARCHITECTURAL_HYPERS

tests/test_pet_runs_without_errors.py

@@ -108,7 +108,7 @@ def test_single_struct_calculator(prepare_model):
     """
     model_folder = prepare_model
     single_struct_calculator = SingleStructCalculator(
-        model_folder, default_hypers_path="../default_hypers/default_hypers.yaml"
+        model_folder,
     )
     structure = ase.io.read("../example/methane_test.xyz", index=0)
     energy, forces = single_struct_calculator.forward(structure)