First draft trainer framework

openkim · Mar 4, 2024 · 2f57f56 · 2f57f56
1 parent 86ab5d2
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diff --git a/kliff/_exceptions.py b/kliff/_exceptions.py
@@ -0,0 +1,13 @@
+"""
+This module contains exceptions to be raised in kliff modules, along with details on
+where they are raised.
+"""
+
+
+class TrainerError(Exception):
+    """
+    Exceptions to be raised in Trainer and associated classes.
+    """
+
+    def __init__(self, message):
+        super().__init__(message)
diff --git a/kliff/dataset/dataset.py b/kliff/dataset/dataset.py
diff --git a/kliff/trainer/__init__.py b/kliff/trainer/__init__.py
@@ -1 +1,2 @@
+from .kim_trainer import KIMTrainer
 from .kliff_trainer import Trainer
diff --git a/kliff/trainer/kim_residuals.py b/kliff/trainer/kim_residuals.py
@@ -0,0 +1,19 @@
+from typing import Any, Dict
+
+import numpy as np
+
+
+def MSE_residuals(
+    predictions: np.ndarray,
+    targets: np.ndarray,
+) -> np.ndarray:
+    r"""
+    Compute the mean squared error (MSE) of the residuals.
+
+    Args:
+
+    Returns:
+        The MSE of the residuals.
+    """
+    residuals = predictions - targets
+    return np.mean(residuals**2)