Feat: Add band edge energies to bandgap dict

src/py4vasp/_calculation/bandgap.py

@@ -48,9 +48,11 @@ def from_data(cls, raw_bandgap: raw.Bandgap, steps=None) -> "BandgapHandler":
     def to_dict(self) -> dict:
         return {
             **self._gap_dict("fundamental"),
+            **self._band_dict("fundamental"),
             **self._kpoint_dict("VBM"),
             **self._kpoint_dict("CBM"),
             **self._gap_dict("direct"),
+            **self._band_dict("direct"),
             **self._kpoint_dict("direct"),
             "fermi_energy": self._get("Fermi energy", component=0),
         }
@@ -193,6 +195,15 @@ def _gap_dict(self, label):
         gaps = self._gap(label).T
         return {f"{label}{suffix}": gap for gap, suffix in zip(gaps, self._suffixes())}
 
+    def _band_dict(self, label):
+        result = {}
+        bottoms = self._get(GAPS[label].bottom)
+        tops = self._get(GAPS[label].top)
+        for bottom, top, suffix in zip(bottoms.T, tops.T, self._suffixes()):
+            result[GAPS[label].bottom.replace(" ", "_") + suffix] = bottom
+            result[GAPS[label].top.replace(" ", "_") + suffix] = top
+        return result
+
     def _kpoint_dict(self, label):
         kpoint = self._kpoint(label)
         return {

tests/calculation/test_bandgap.py

@@ -85,9 +85,15 @@ def steps(request):
 def test_read_default(bandgap, steps, Assert):
     actual = bandgap.read() if steps == -1 else bandgap[steps].read()
     Assert.allclose(actual["fundamental"], bandgap.ref.fundamental[steps, 0])
+    Assert.allclose(actual["valence_band_maximum"], bandgap.ref.vbm[steps, 0])
+    Assert.allclose(actual["conduction_band_minimum"], bandgap.ref.cbm[steps, 0])
     Assert.allclose(actual["kpoint_VBM"], bandgap.ref.kpoint_vbm[steps, 0])
     Assert.allclose(actual["kpoint_CBM"], bandgap.ref.kpoint_cbm[steps, 0])
     Assert.allclose(actual["direct"], bandgap.ref.direct[steps, 0])
+    Assert.allclose(
+        actual["direct_gap_bottom"], bandgap.ref.lower_band_direct[steps, 0]
+    )
+    Assert.allclose(actual["direct_gap_top"], bandgap.ref.upper_band_direct[steps, 0])
     Assert.allclose(actual["kpoint_direct"], bandgap.ref.kpoint_direct[steps, 0])
     Assert.allclose(actual["fermi_energy"], bandgap.ref.fermi_energy[steps])
 
@@ -97,9 +103,17 @@ def test_read_spin_polarized(spin_polarized, steps, Assert):
     ref = spin_polarized.ref
     for i, suffix in enumerate(("", "_up", "_down")):
         Assert.allclose(actual[f"fundamental{suffix}"], ref.fundamental[steps, i])
+        Assert.allclose(actual[f"valence_band_maximum{suffix}"], ref.vbm[steps, i])
+        Assert.allclose(actual[f"conduction_band_minimum{suffix}"], ref.cbm[steps, i])
         Assert.allclose(actual[f"kpoint_VBM{suffix}"], ref.kpoint_vbm[steps, i])
         Assert.allclose(actual[f"kpoint_CBM{suffix}"], ref.kpoint_cbm[steps, i])
         Assert.allclose(actual[f"direct{suffix}"], ref.direct[steps, i])
+        Assert.allclose(
+            actual[f"direct_gap_bottom{suffix}"], ref.lower_band_direct[steps, i]
+        )
+        Assert.allclose(
+            actual[f"direct_gap_top{suffix}"], ref.upper_band_direct[steps, i]
+        )
         Assert.allclose(actual[f"kpoint_direct{suffix}"], ref.kpoint_direct[steps, i])
     Assert.allclose(actual["fermi_energy"], ref.fermi_energy[steps])