Merge branch 'main' into dataset-repr

src/metatrain/utils/logging.py

@@ -45,11 +45,15 @@ def __init__(
 
         self.names = names
 
-        # Since the quantities are supposed to decrease, we want to store the number of
-        # digits at the start of the training, so that we can align the output later:
+        # Since the quantities are supposed to decrease, we want to store the
+        # number of digits at the start of the training, so that we can align
+        # the output later:
         self.digits = {}
         for name, metrics_dict in zip(names, initial_metrics):
             for key, value in metrics_dict.items():
+                if "loss" in key:
+                    # losses will be printed in scientific notation
+                    continue
                 self.digits[f"{name}_{key}"] = _get_digits(value)
 
         # Save the model outputs. This will be useful to know
@@ -96,7 +100,10 @@ def log(
                     logging_string += f", {new_key}: "
                 else:
                     logging_string += f", {name} {new_key}: "
-                logging_string += f"{value:{self.digits[f'{name}_{key}'][0]}.{self.digits[f'{name}_{key}'][1]}f}"  # noqa: E501
+                if "loss" in key:  # print losses with scientific notation
+                    logging_string += f"{value:.3e}"
+                else:
+                    logging_string += f"{value:{self.digits[f'{name}_{key}'][0]}.{self.digits[f'{name}_{key}'][1]}f}"  # noqa: E501
 
         # If there is no epoch, the string will start with a comma. Remove it:
         if logging_string.startswith(", "):

tests/utils/test_logging.py

@@ -1,7 +1,9 @@
 import logging
 import re
 
-from metatrain.utils.logging import setup_logging
+from metatensor.torch.atomistic import ModelOutput
+
+from metatrain.utils.logging import MetricLogger, setup_logging
 
 
 def assert_log_entry(logtext: str, loglevel: str, message: str) -> None:
@@ -78,4 +80,34 @@ def test_debug_log(caplog, monkeypatch, tmp_path, capsys):
         assert "foo" in logtext
         assert "A debug message" in logtext
         # Test that debug information is in output
-        assert "test_logging.py:test_debug_log:67" in logtext
+        assert "test_logging.py:test_debug_log:68" in logtext
+
+
+def test_metric_logger(caplog, capsys):
+    """Tests the MetricLogger class."""
+    caplog.set_level(logging.INFO)
+    logger = logging.getLogger("test")
+
+    outputs = {
+        "foo": ModelOutput(),
+        "bar": ModelOutput(),
+    }
+
+    names = ["train"]
+
+    initial_metrics = [
+        {
+            "loss": 0.1,
+            "foo RMSE": 1.0,
+            "bar RMSE": 0.1,
+        }
+    ]
+
+    with setup_logging(logger, logfile="logfile.log", level=logging.INFO):
+        metric_logger = MetricLogger(logger, outputs, initial_metrics, names)
+        metric_logger.log(initial_metrics)
+
+    stdout_log = capsys.readouterr().out
+    assert "train loss: 1.000e-01" in stdout_log
+    assert "train foo RMSE: 1.0000" in stdout_log
+    assert "train bar RMSE: 0.1000" in stdout_log