pcmt

emmet-core/emmet/core/xas.py

@@ -66,15 +66,18 @@ class XASDoc(SpectrumDoc):
         ..., title="Absorption Edge", description="The interaction edge for XAS."
     )
 
-    @field_validator("spectrum",mode="before")
+    @field_validator("spectrum", mode="before")
     @classmethod
-    def check_spectrum_non_positive_values(cls,v,eps=1.e-12) -> XAS:
-        if isinstance(v,dict):
+    def check_spectrum_non_positive_values(cls, v, eps=1.0e-12) -> XAS:
+        if isinstance(v, dict):
             try:
                 v = XAS.from_dict(v)
             except ValueError as exc:
-                if "Double check the intensities. Most of them are non-positive." in str(exc):
-                    v["y"] = [y if y > 0. else abs(eps) for y in v["y"]]
+                if (
+                    "Double check the intensities. Most of them are non-positive."
+                    in str(exc)
+                ):
+                    v["y"] = [y if y > 0.0 else abs(eps) for y in v["y"]]
                     v = XAS.from_dict(v)
         return v
 

emmet-core/tests/test_xas.py

@@ -8,21 +8,21 @@
 
 from emmet.core.xas import XASDoc
 
-def test_xas_doc(test_dir):
 
+def test_xas_doc(test_dir):
     xas_dict = loadfn(test_dir / "xasdoc_nonpos_mp_626735.json.gz", cls=None)
 
     # First show that there are non-positive intensities
-    non_pos_idx = [idx for idx, v in enumerate(xas_dict["spectrum"]["y"]) if v <= 0.]
+    non_pos_idx = [idx for idx, v in enumerate(xas_dict["spectrum"]["y"]) if v <= 0.0]
     assert len(non_pos_idx) > 0
 
     # Now show that XASDoc removes non-positive intensities and correctly serializes
     xas = XASDoc(**xas_dict)
     assert isinstance(xas.spectrum, XAS)
-    assert len(xas.spectrum.y[xas.spectrum.y <= 0.]) == 0
+    assert len(xas.spectrum.y[xas.spectrum.y <= 0.0]) == 0
     assert all(
-        xas.spectrum.y[idx] > 0. and xas.spectrum.y[idx] == pytest.approx(0.)
+        xas.spectrum.y[idx] > 0.0 and xas.spectrum.y[idx] == pytest.approx(0.0)
         for idx in non_pos_idx
     )
 
-    assert isinstance(xas.absorbing_element,Element)
+    assert isinstance(xas.absorbing_element, Element)