Added test for cli.

mlspm/cli.py

@@ -1,4 +1,5 @@
 import argparse
+from typing import Optional
 
 
 def _bool_type(value):
@@ -9,10 +10,13 @@ def _bool_type(value):
     raise KeyError(f"`{value}` can't be interpreted as a boolean.")
 
 
-def parse_args() -> dict:
+def parse_args(argv: Optional[list[str]] = None) -> dict:
     """
     Parse some useful CLI arguments for use in training scripts.
 
+    Arguments:
+        argv: List of argument values. Defaults to ``sys.argv``.
+
     Returns:
         A dictionary of the argument values.
     """
@@ -68,5 +72,5 @@ def parse_args() -> dict:
     parser.add_argument(
         "--avg_best_epochs", type=int, default=3, help="Number of epochs to average the best validation loss over. Default = 3."
     )
-    args = parser.parse_args()
+    args = parser.parse_args(argv)
     return vars(args)

tests/test_cli.py

@@ -0,0 +1,16 @@
+
+import pytest
+import mlspm.cli
+
+def test_parse_args():
+    from mlspm.cli import parse_args
+
+    args = parse_args(["--train", "false", "--predict", "False", '--test', "true", "--classes", "1,2,3", "4,5,6"])
+
+    assert args["train"] == False
+    assert args["predict"] == False
+    assert args["test"] == True
+    assert args["classes"] == [[1, 2, 3], [4, 5, 6]]
+
+    with pytest.raises(KeyError):
+        parse_args(["--train", "fals"])

tests/test_models.py

@@ -170,8 +170,8 @@ def test_GraphImgNet():
 
     # Test that the edges are not directional
     node_features_reverse, edge_features_reverse = model.mpnn(pos, x_afm, edges_combined[[1, 0]])
-    assert torch.allclose(node_features, node_features_reverse)
-    assert torch.allclose(edge_features, edge_features_reverse)
+    assert torch.allclose(node_features, node_features_reverse, rtol=1e-4, atol=1e-6)
+    assert torch.allclose(edge_features, edge_features_reverse, rtol=1e-4, atol=1e-6)
 
     # Test whole model
     model.afm_cutoff = 0.8