Pre-compute intermediate capacities

EmpaEconversion · Oct 27, 2023 · e50a01f · e50a01f
1 parent 1043086
commit e50a01f
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diff --git 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
@@ -31,6 +31,7 @@ dependencies = [
  "aiida-ssh2win>=0.2",
  "dgbowl-schemas>=111,<=113",
  "pydantic<2.0",
+ "scipy~=1.11.2",
  "pandas~=1.5",
 ]