First draft trainer framework

Author: ipcamit

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)

kliff/dataset/dataset.py

@@ -1 +1,2 @@
+from .kim_trainer import KIMTrainer
 from .kliff_trainer import Trainer

kliff/trainer/__init__.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)