Minor test coverage improvements

smol/cofe/wrangling/wrangler.py

@@ -324,8 +324,10 @@ def get_matching_corr_duplicate_indices(
                     self.structures[c[0]], self.structures[c[1]], symmetric=True
                 )
             ]
-            overlaps = list(filter(lambda s: s[0] & s[1], combinations(matches, 2)))
-            while overlaps:  # change to := walrus when commiting to 3.8 only
+
+            while overlaps := list(
+                filter(lambda s: s[0] & s[1], combinations(matches, 2))
+            ):
                 all_overlaps = [o for overlap in overlaps for o in overlap]
                 # keep only disjoint sets
                 matches = [s for s in matches if s not in all_overlaps]

smol/utils.py

@@ -8,23 +8,6 @@
 from typing import Any, Dict
 
 
-def _repr(instance: object, **fields: Dict[str, Any]) -> str:
-    """Create object representation.
-
-    A helper function for repr overloading in classes.
-    """
-    attrs = []
-
-    for key, field in fields.items():
-        attrs.append(f"{key}={field!r}")
-
-    return (
-        (f"<{instance.__class__.__name__} {hex(id(instance))}({','.join(attrs)})>")
-        if len(attrs) == 0
-        else f"<{instance.__class__.__name__} {hex(id(instance))}>"
-    )
-
-
 def class_name_from_str(class_str):
     """Return a class name based on given string.
 

tests/test_cofe/test_cluster.py

@@ -1,7 +1,10 @@
+import json
+import os
 from itertools import combinations
 
 import numpy as np
 import pytest
+from ruamel import yaml
 
 from smol.cofe.space import Cluster
 from smol.cofe.space.domain import get_site_spaces
@@ -55,3 +58,34 @@ def test_msonable(cluster):
     _ = repr(cluster)
     _ = str(cluster)
     assert_msonable(cluster, skip_keys=["sites"])
+
+
+def test_to_from(cluster, tmpdir):
+    yml = cluster.to("yaml")
+    js = cluster.to("json")
+
+    cluster2 = Cluster.from_str(yml, "yaml")
+    assert cluster == cluster2
+    cluster2 = Cluster.from_str(js, "json")
+    assert cluster == cluster2
+
+    with open(os.path.join(tmpdir, "cluster.yaml"), "w") as f:
+        yaml.dump(yml, f)
+    with open(os.path.join(tmpdir, "cluster.json"), "w") as f:
+        json.dump(js, f)
+
+    # cluster2 = Cluster.from_file(os.path.join(tmpdir, "cluster.yaml"))
+    # assert cluster == cluster2
+    # cluster2 = Cluster.from_file(os.path.join(tmpdir, "cluster.json"))
+    # assert cluster == cluster2
+
+    # cluster.to("yaml", os.path.join(tmpdir, "cluster.yaml"))
+    # cluster.to("json", os.path.join(tmpdir, "cluster.json"))
+
+    # cluster2 = Cluster.from_file(os.path.join(tmpdir, "cluster.yaml"))
+    # assert cluster == cluster2
+    # cluster2 = Cluster.from_file(os.path.join(tmpdir, "cluster.json"))
+    # assert cluster == cluster2
+
+    with pytest.raises(ValueError):
+        cluster.to("bad_format")

tests/test_cofe/test_expansion.py

@@ -46,6 +46,16 @@ def test_regression_data(cluster_subspace, rng):
     assert reg_data.parameters == reg.get_params()
     assert_msonable(expansion)
 
+    # test bad feature matrix shape
+    reg_data = RegressionData.from_sklearn(
+        reg, feature_matrix=feat_matrix[:, :-1], property_vector=prop_vec
+    )
+    with pytest.raises(AttributeError):
+        expansion = ClusterExpansion(cluster_subspace, coeffs, reg_data)
+    # test bad coeff length
+    with pytest.raises(AttributeError):
+        expansion = ClusterExpansion(cluster_subspace, coeffs[:-1], reg_data)
+
 
 def test_predict(cluster_expansion, rng):
     subspace = cluster_expansion.cluster_subspace
@@ -112,6 +122,8 @@ def test_prune(cluster_expansion):
 
 
 def test_msonable(cluster_expansion):
+    _ = repr(cluster_expansion)
+    _ = str(cluster_expansion)
     _ = str(cluster_expansion)
     d = cluster_expansion.as_dict()
     ce1 = ClusterExpansion.from_dict(d)

tests/test_moca/test_mcushers.py

@@ -47,6 +47,10 @@ def test_bad_propabilities(mcmcusher):
         mcmcusher.sublattice_probabilities = [0.6, 0.1]
     with pytest.raises(AttributeError):
         mcmcusher.sublattice_probabilities = [0.5, 0.2, 0.3]
+    with pytest.raises(AttributeError):
+        _ = Flip(mcmcusher.sublattices, [0.5])
+    with pytest.raises(ValueError):
+        _ = Flip(mcmcusher.sublattices, [0.5, 0.2])
 
 
 def test_propose_step(mcmcusher, rand_occu):