Add post-processing energy integration

edan-bainglass · Dec 18, 2023 · 5587848 · 5587848
1 parent 7a8f47e
commit 5587848
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Showing 2 changed files with 15 additions and 8 deletions.
diff --git a/aiida_aurora/utils/analyzers.py b/aiida_aurora/utils/analyzers.py
@@ -177,7 +177,7 @@ def _truncate_snapshot(self) -> None:
                 index = self.snapshot["cycle-index"][-size]
                 truncated[key] = value[index:]
 
-            elif key in ("cycle-number", "Qc", "Qd"):
+            elif key in ("cycle-number", "Qc", "Qd", "Ec", "Ed"):
                 truncated[key] = value[-size:]
 
         self.snapshot = truncated
diff --git a/aiida_aurora/utils/parsers.py b/aiida_aurora/utils/parsers.py
@@ -42,14 +42,16 @@ def post_process_data(t: np.ndarray, Ewe: np.ndarray, I: np.ndarray) -> dict:
     """docstring"""
 
     mask = I != 0  # filter out zero current
-    t, Ewe, I = t[mask], Ewe[mask], I[mask]
+    t, Ewe, I = t[mask], Ewe[mask], I[mask]  # [s], [V], [A]
+
+    Q = cumtrapz(I, t, axis=0, initial=0)  # [As]
 
     # mark half-cycles (including first and last values)
     idx = np.where(np.diff(np.sign(I), prepend=0) != 0)[0]
     idx = np.append(idx, len(I))
 
-    # integrate and store charge and discharge currents
-    Qc, Qd, cycle_idx = [], [], []
+    # integrate and store charge/discharge capacities/energies
+    cycle_idx, Qc, Qd, Ec, Ed = [], [], [], [], []
 
     for ii in range(len(idx) - 1):
 
@@ -58,20 +60,25 @@ def post_process_data(t: np.ndarray, Ewe: np.ndarray, I: np.ndarray) -> dict:
         if ie - i0 < 10:
             continue
 
+        e = np.trapz(Ewe[i0:ie], Q[i0:ie])  # [Ws]
+
         if (q := np.trapz(I[i0:ie], t[i0:ie])) > 0:
             cycle_idx.append(i0)
             Qc.append(q)
+            Ec.append(e)
         else:
             Qd.append(abs(q))
+            Ed.append(abs(e))
 
     return {
         "time": t,
         "Ewe": Ewe,
         "I": I,
+        "Q": Q / 3.6,
         "cycle-number": np.arange(len(Qd)),
         "cycle-index": np.array(cycle_idx),
-        "cn": np.arange(len(Qd)),
-        "Q": cumtrapz(I, t, axis=0, initial=0) / 3.6,
-        "Qd": np.array(Qd) / 3.6,
-        "Qc": np.array(Qc) / 3.6,
+        "Qc": np.array(Qc) / 3.6,  # [mAh]
+        "Qd": np.array(Qd) / 3.6,  # [mAh]
+        "Ec": np.array(Ec) / 3600,  # [Wh]
+        "Ed": np.array(Ed) / 3600,  # [Wh]
     }