From e50a01f2840155a16323ab5a6a7fada51a4fd985 Mon Sep 17 00:00:00 2001
From: Edan Bainglass <edan.bainglass@gmail.com>
Date: Sun, 22 Oct 2023 10:29:45 +0000
Subject: [PATCH] Pre-compute intermediate capacities

---
 aiida_aurora/utils/parsers.py | 1 +
 pyproject.toml                | 1 +
 2 files changed, 2 insertions(+)

diff --git a/aiida_aurora/utils/parsers.py b/aiida_aurora/utils/parsers.py
index c5d88c5..ddbc691 100644
--- a/aiida_aurora/utils/parsers.py
+++ b/aiida_aurora/utils/parsers.py
@@ -65,6 +65,7 @@ def post_process_data(t: np.ndarray, Ewe: np.ndarray, I: np.ndarray) -> dict:
         'I': I,
         'cn': len(Qd),
         'time-cycles': t[idx[2::2]],
+        'Q': cumtrapz(I, t, axis=0, initial=0) / 3.6,
         'Qd': np.array(Qd) / 3.6,
         'Qc': np.array(Qc) / 3.6,
     }
diff --git a/pyproject.toml b/pyproject.toml
index d8c512f..c7fa1d5 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -31,6 +31,7 @@ dependencies = [
     "aiida-ssh2win>=0.2",
     "dgbowl-schemas>=111,<=113",
     "pydantic<2.0",
+    "scipy~=1.11.2",
     "pandas~=1.5",
 ]