fix get_crystal_sys raise ValueError on non-positive space group numbers

.github/workflows/publish.yml

@@ -14,8 +14,7 @@ jobs:
         uses: actions/checkout@v2
 
       - name: Install dependencies
-        run: |
-          pip install .[test]
+        run: pip install .[test]
 
       - name: Run pytest
         # Only publish to PyPI if tests pass.

ml_matrics/sunburst.py

@@ -6,7 +6,7 @@
 import plotly.express as px
 from plotly.graph_objects import Figure
 
-from ml_matrics.utils import get_crystal_system
+from ml_matrics.utils import get_crystal_sys
 
 
 def spacegroup_sunburst(
@@ -38,7 +38,7 @@ def spacegroup_sunburst(
         series = pd.Series(spacegroups)
 
     df = pd.DataFrame({"spacegroup": range(230)})
-    df["cryst_sys"] = [get_crystal_system(spg) for spg in range(230)]
+    df["cryst_sys"] = [get_crystal_sys(spg) for spg in range(1, 231)]
 
     df["values"] = series.value_counts().reindex(range(230), fill_value=0)
 

ml_matrics/utils.py

@@ -105,7 +105,7 @@ def add_mae_r2_box(
     loc: str = "lower right",
     prec: int = 3,
     **kwargs: Any,
-) -> None:
+) -> AnchoredText:
     """Provide a set of x and y values of equal length and an optional Axes object
     on which to print the values' mean absolute error and R^2 coefficient of
     determination.
@@ -132,9 +132,14 @@ def add_mae_r2_box(
     text_box = AnchoredText(mae_str + r2_str, loc=loc, frameon=frameon, **kwargs)
     ax.add_artist(text_box)
 
+    return text_box
+
 
-def get_crystal_system(spg: int) -> str:
+def get_crystal_sys(spg: int) -> str:
     """Get the crystal system for an international space group number."""
+    if spg < 1 or spg > 230:
+        raise ValueError(f"Received invalid space group {spg}")
+
     if 0 < spg < 3:
         return "triclinic"
     if spg < 16:
@@ -147,7 +152,4 @@ def get_crystal_system(spg: int) -> str:
         return "trigonal"
     if spg < 195:
         return "hexagonal"
-    if spg < 231:
-        return "cubic"
-    else:
-        raise ValueError(f"Received invalid space group {spg}")
+    return "cubic"

tests/test_utils.py

@@ -0,0 +1,37 @@
+import pytest
+from matplotlib.offsetbox import AnchoredText
+
+from ml_matrics.utils import add_mae_r2_box, get_crystal_sys
+
+from . import y_pred, y_true
+
+
+def test_add_mae_r2_box():
+
+    text_box = add_mae_r2_box(y_pred, y_true)
+
+    assert isinstance(text_box, AnchoredText)
+
+    assert text_box.txt.get_text() == "$\\mathrm{MAE} = 0.116$\n$R^2 = 0.740$"
+
+
+@pytest.mark.parametrize(
+    "input, expected",
+    [
+        (1, "triclinic"),
+        (15, "monoclinic"),
+        (16, "orthorhombic"),
+        (75, "tetragonal"),
+        (143, "trigonal"),
+        (168, "hexagonal"),
+        (230, "cubic"),
+    ],
+)
+def test_get_crystal_sys(input, expected):
+    assert expected == get_crystal_sys(input)
+
+
+@pytest.mark.parametrize("spg", [-1, 0, 231])
+def test_get_crystal_sys_invalid(spg):
+    with pytest.raises(ValueError, match=f"Received invalid space group {spg}"):
+        get_crystal_sys(spg)