From b0d398a0335667871f13b00a3f01c744de6cb055 Mon Sep 17 00:00:00 2001 From: Mathieu Salanne Date: Thu, 22 Oct 2026 22:27:21 +0800 Subject: [PATCH 1/2] Add regression tests for LPC3D --- .github/workflows/ci.yml | 3 + ci-regression.patch | 4099 +++++++++++++++++ tests/ci/compare_reference.py | 69 + .../ci/reference/bulk/Diffusion_coeff_x_1.txt | 6 + .../ci/reference/bulk/Diffusion_coeff_y_1.txt | 6 + .../ci/reference/bulk/Diffusion_coeff_z_1.txt | 6 + .../ci/reference/bulk/FT_signal-1-bloc-1.dat | 101 + .../bulk/Normalised_spectrum-1-bloc-1.dat | 101 + tests/ci/reference/bulk/Signal_smp_1.txt | 100 + tests/ci/reference/bulk/density_1.txt | 100 + .../time_dep_Diffusion_coeff-D_over_D0_1.txt | 100 + tests/ci/reference/bulk/vacf_1.txt | 100 + tests/ci/reference/bulk/vacfx_1.txt | 100 + tests/ci/reference/bulk/vacfy_1.txt | 100 + tests/ci/reference/bulk/vacfz_1.txt | 100 + .../supercapacitor/Diffusion_coeff_x_1.txt | 6 + .../supercapacitor/Diffusion_coeff_x_2.txt | 6 + .../supercapacitor/Diffusion_coeff_x_3.txt | 6 + .../supercapacitor/Diffusion_coeff_y_1.txt | 6 + .../supercapacitor/Diffusion_coeff_y_2.txt | 6 + .../supercapacitor/Diffusion_coeff_y_3.txt | 6 + .../supercapacitor/Diffusion_coeff_z_1.txt | 6 + .../supercapacitor/Diffusion_coeff_z_2.txt | 6 + .../supercapacitor/Diffusion_coeff_z_3.txt | 6 + .../supercapacitor/FT_signal-1-bloc-1.dat | 101 + .../supercapacitor/FT_signal-1-bloc-2.dat | 101 + .../supercapacitor/FT_signal-1-bloc-3.dat | 101 + .../Normalised_spectrum-1-bloc-1.dat | 101 + .../Normalised_spectrum-1-bloc-2.dat | 101 + .../Normalised_spectrum-1-bloc-3.dat | 101 + .../reference/supercapacitor/Signal_smp_1.txt | 100 + .../reference/supercapacitor/Signal_smp_2.txt | 100 + .../reference/supercapacitor/Signal_smp_3.txt | 100 + .../ci/reference/supercapacitor/density_1.txt | 100 + .../ci/reference/supercapacitor/density_2.txt | 100 + .../ci/reference/supercapacitor/density_3.txt | 100 + .../time_dep_Diffusion_coeff-D_over_D0_1.txt | 100 + .../time_dep_Diffusion_coeff-D_over_D0_2.txt | 100 + .../time_dep_Diffusion_coeff-D_over_D0_3.txt | 100 + tests/ci/reference/supercapacitor/vacf_1.txt | 100 + tests/ci/reference/supercapacitor/vacf_2.txt | 100 + tests/ci/reference/supercapacitor/vacf_3.txt | 100 + tests/ci/reference/supercapacitor/vacfx_1.txt | 100 + tests/ci/reference/supercapacitor/vacfx_2.txt | 100 + tests/ci/reference/supercapacitor/vacfx_3.txt | 100 + tests/ci/reference/supercapacitor/vacfy_1.txt | 100 + tests/ci/reference/supercapacitor/vacfy_2.txt | 100 + tests/ci/reference/supercapacitor/vacfy_3.txt | 100 + tests/ci/reference/supercapacitor/vacfz_1.txt | 100 + tests/ci/reference/supercapacitor/vacfz_2.txt | 100 + tests/ci/reference/supercapacitor/vacfz_3.txt | 100 + tests/ci/update_reference.sh | 36 + 52 files changed, 7887 insertions(+) create mode 100644 ci-regression.patch create mode 100644 tests/ci/compare_reference.py create mode 100644 tests/ci/reference/bulk/Diffusion_coeff_x_1.txt create mode 100644 tests/ci/reference/bulk/Diffusion_coeff_y_1.txt create mode 100644 tests/ci/reference/bulk/Diffusion_coeff_z_1.txt create mode 100644 tests/ci/reference/bulk/FT_signal-1-bloc-1.dat create mode 100644 tests/ci/reference/bulk/Normalised_spectrum-1-bloc-1.dat create mode 100644 tests/ci/reference/bulk/Signal_smp_1.txt create mode 100644 tests/ci/reference/bulk/density_1.txt create mode 100644 tests/ci/reference/bulk/time_dep_Diffusion_coeff-D_over_D0_1.txt create mode 100644 tests/ci/reference/bulk/vacf_1.txt create mode 100644 tests/ci/reference/bulk/vacfx_1.txt create mode 100644 tests/ci/reference/bulk/vacfy_1.txt create mode 100644 tests/ci/reference/bulk/vacfz_1.txt create mode 100644 tests/ci/reference/supercapacitor/Diffusion_coeff_x_1.txt create mode 100644 tests/ci/reference/supercapacitor/Diffusion_coeff_x_2.txt create mode 100644 tests/ci/reference/supercapacitor/Diffusion_coeff_x_3.txt create mode 100644 tests/ci/reference/supercapacitor/Diffusion_coeff_y_1.txt create mode 100644 tests/ci/reference/supercapacitor/Diffusion_coeff_y_2.txt create mode 100644 tests/ci/reference/supercapacitor/Diffusion_coeff_y_3.txt create mode 100644 tests/ci/reference/supercapacitor/Diffusion_coeff_z_1.txt create mode 100644 tests/ci/reference/supercapacitor/Diffusion_coeff_z_2.txt create mode 100644 tests/ci/reference/supercapacitor/Diffusion_coeff_z_3.txt create mode 100644 tests/ci/reference/supercapacitor/FT_signal-1-bloc-1.dat create mode 100644 tests/ci/reference/supercapacitor/FT_signal-1-bloc-2.dat create mode 100644 tests/ci/reference/supercapacitor/FT_signal-1-bloc-3.dat create mode 100644 tests/ci/reference/supercapacitor/Normalised_spectrum-1-bloc-1.dat create mode 100644 tests/ci/reference/supercapacitor/Normalised_spectrum-1-bloc-2.dat create mode 100644 tests/ci/reference/supercapacitor/Normalised_spectrum-1-bloc-3.dat create mode 100644 tests/ci/reference/supercapacitor/Signal_smp_1.txt create mode 100644 tests/ci/reference/supercapacitor/Signal_smp_2.txt create mode 100644 tests/ci/reference/supercapacitor/Signal_smp_3.txt create mode 100644 tests/ci/reference/supercapacitor/density_1.txt create mode 100644 tests/ci/reference/supercapacitor/density_2.txt create mode 100644 tests/ci/reference/supercapacitor/density_3.txt create mode 100644 tests/ci/reference/supercapacitor/time_dep_Diffusion_coeff-D_over_D0_1.txt create mode 100644 tests/ci/reference/supercapacitor/time_dep_Diffusion_coeff-D_over_D0_2.txt create mode 100644 tests/ci/reference/supercapacitor/time_dep_Diffusion_coeff-D_over_D0_3.txt create mode 100644 tests/ci/reference/supercapacitor/vacf_1.txt create mode 100644 tests/ci/reference/supercapacitor/vacf_2.txt create mode 100644 tests/ci/reference/supercapacitor/vacf_3.txt create mode 100644 tests/ci/reference/supercapacitor/vacfx_1.txt create mode 100644 tests/ci/reference/supercapacitor/vacfx_2.txt create mode 100644 tests/ci/reference/supercapacitor/vacfx_3.txt create mode 100644 tests/ci/reference/supercapacitor/vacfy_1.txt create mode 100644 tests/ci/reference/supercapacitor/vacfy_2.txt create mode 100644 tests/ci/reference/supercapacitor/vacfy_3.txt create mode 100644 tests/ci/reference/supercapacitor/vacfz_1.txt create mode 100644 tests/ci/reference/supercapacitor/vacfz_2.txt create mode 100644 tests/ci/reference/supercapacitor/vacfz_3.txt create mode 100755 tests/ci/update_reference.sh diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 927349d..7899488 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -55,6 +55,9 @@ jobs: if [ "${{ matrix.case }}" = "supercapacitor" ]; then NB=3; else NB=1; fi python3 tests/ci/check_outputs.py run $NB + - name: Regression test against reference results + run: python3 tests/ci/compare_reference.py run tests/ci/reference/${{ matrix.case }} + - name: Upload outputs and environment if: always() uses: actions/upload-artifact@v4 diff --git a/ci-regression.patch b/ci-regression.patch new file mode 100644 index 0000000..0303b27 --- /dev/null +++ b/ci-regression.patch @@ -0,0 +1,4099 @@ +diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml +index 927349d..7899488 100644 +--- a/.github/workflows/ci.yml ++++ b/.github/workflows/ci.yml +@@ -55,6 +55,9 @@ jobs: + if [ "${{ matrix.case }}" = "supercapacitor" ]; then NB=3; else NB=1; fi + python3 tests/ci/check_outputs.py run $NB + ++ - name: Regression test against reference results ++ run: python3 tests/ci/compare_reference.py run tests/ci/reference/${{ matrix.case }} ++ + - name: Upload outputs and environment + if: always() + uses: actions/upload-artifact@v4 +diff --git a/tests/ci/compare_reference.py b/tests/ci/compare_reference.py +new file mode 100644 +index 0000000..8815d2a +--- /dev/null ++++ b/tests/ci/compare_reference.py +@@ -0,0 +1,69 @@ ++"""Regression test: compare an LPC3D run with stored reference results. ++ ++Every reference file in must exist in ++with the same shape, and its values must agree within a tolerance: ++ ++ |run - ref| <= ATOL_FACTOR * max|ref| + RTOL * |ref| ++ ++LPC3D fixes its random seed, so results are bit-for-bit identical from run ++to run and independent of the number of threads. Between different ++installations (Python/NumPy versions, CPU types) only rounding-level ++differences are expected (about 1e-10 relative in our tests), so the ++tolerance below is tight and any change in the physics will be caught. ++ ++Usage: python3 compare_reference.py ++""" ++import sys ++from pathlib import Path ++ ++import numpy as np ++ ++RTOL = 1e-5 ++ATOL_FACTOR = 1e-6 ++ ++ ++def main(): ++ run_dir = Path(sys.argv[1]) ++ ref_dir = Path(sys.argv[2]) ++ ref_files = sorted(p for p in ref_dir.iterdir() if p.is_file()) ++ if not ref_files: ++ print(f"No reference files found in {ref_dir}") ++ sys.exit(1) ++ ++ errors = [] ++ for ref_path in ref_files: ++ run_path = run_dir / ref_path.name ++ if not run_path.is_file(): ++ errors.append(f"{ref_path.name}: missing from the run") ++ continue ++ ref = np.loadtxt(ref_path, ndmin=1) ++ new = np.loadtxt(run_path, ndmin=1) ++ if new.shape != ref.shape: ++ errors.append(f"{ref_path.name}: shape {new.shape}, expected {ref.shape}") ++ continue ++ scale = np.max(np.abs(ref)) if ref.size else 0.0 ++ atol = ATOL_FACTOR * scale ++ diff = np.abs(new - ref) ++ bad = ~(diff <= atol + RTOL * np.abs(ref)) ++ if np.any(bad): ++ i = np.unravel_index(np.argmax(np.where(bad, diff, -1)), ref.shape) ++ errors.append( ++ f"{ref_path.name}: {int(bad.sum())} value(s) outside tolerance, " ++ f"largest at index {tuple(int(k) for k in i)}: " ++ f"got {new[i]:.10g}, reference {ref[i]:.10g}" ++ ) ++ ++ if errors: ++ print(f"Regression test FAILED against {ref_dir}:") ++ for e in errors: ++ print(" -", e) ++ print( ++ "If this change in the results is intended, regenerate the " ++ "references with tests/ci/update_reference.sh and commit them." ++ ) ++ sys.exit(1) ++ print(f"Regression test passed: {len(ref_files)} file(s) match {ref_dir}") ++ ++ ++if __name__ == "__main__": ++ main() +diff --git a/tests/ci/reference/bulk/Diffusion_coeff_x_1.txt b/tests/ci/reference/bulk/Diffusion_coeff_x_1.txt +new file mode 100644 +index 0000000..2182e12 +--- /dev/null ++++ b/tests/ci/reference/bulk/Diffusion_coeff_x_1.txt +@@ -0,0 +1,6 @@ ++3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 ++3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 ++3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 ++3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 ++3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 ++3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 +diff --git a/tests/ci/reference/bulk/Diffusion_coeff_y_1.txt b/tests/ci/reference/bulk/Diffusion_coeff_y_1.txt +new file mode 100644 +index 0000000..a1d09b7 +--- /dev/null ++++ b/tests/ci/reference/bulk/Diffusion_coeff_y_1.txt +@@ -0,0 +1,6 @@ ++3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 ++3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 ++3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 ++3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 ++3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 ++3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 +diff --git a/tests/ci/reference/bulk/Diffusion_coeff_z_1.txt b/tests/ci/reference/bulk/Diffusion_coeff_z_1.txt +new file mode 100644 +index 0000000..a1d09b7 +--- /dev/null ++++ b/tests/ci/reference/bulk/Diffusion_coeff_z_1.txt +@@ -0,0 +1,6 @@ ++3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 ++3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 ++3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 ++3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 ++3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 ++3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 +diff --git a/tests/ci/reference/bulk/FT_signal-1-bloc-1.dat b/tests/ci/reference/bulk/FT_signal-1-bloc-1.dat +new file mode 100644 +index 0000000..48febf3 +--- /dev/null ++++ b/tests/ci/reference/bulk/FT_signal-1-bloc-1.dat +@@ -0,0 +1,101 @@ ++# Frequency - Magnitude - Phase - Real part - Imaginary part ++-98000.0078125 5.19121474602846e-08 -3.0838900872054813 -5.182574845297083e-06 -2.993802135700461e-07 ++-96000.0078125 6.940990416272192e-08 3.0526857893900106 -6.913576193050112e-06 6.16289040688807e-07 ++-94000.0078125 5.671257280725463e-08 -3.0779888487703073 -5.6597897706044e-06 -3.6047038261605766e-07 ++-92000.0078125 5.422886239197196e-08 -2.94874449968896 -5.322358691893758e-06 -1.0393233943760122e-06 ++-90000.0078125 5.303258155724303e-08 -2.884741228189566 -5.1292827775437865e-06 -1.3472213085640494e-06 ++-88000.0078125 6.04918134434375e-08 -3.061203756573152 -6.029645829798751e-06 -4.857634238464102e-07 ++-86000.0078125 5.674041871158589e-08 -2.935449574004923 -5.553909079088184e-06 -1.1613979063536755e-06 ++-84000.0078125 5.882589800858279e-08 -2.9449448358430814 -5.769214917274514e-06 -1.1493572131670263e-06 ++-82000.0078125 5.885508584716597e-08 -2.931359877687516 -5.755923597765076e-06 -1.2282324036858433e-06 ++-80000.0078125 5.7975654002553e-08 -2.8392145868492187 -5.534535781444345e-06 -1.7264640900260923e-06 ++-78000.0078125 5.588379096261863e-08 -2.9548749672822483 -5.491246575513687e-06 -1.0373967276050976e-06 ++-76000.0078125 5.906434302606463e-08 -2.7497132097193133 -5.458684552043824e-06 -2.2558211658472435e-06 ++-74000.0078125 7.938910507973825e-08 -2.52656484689392 -6.484163931324476e-06 -4.580602380181882e-06 ++-72000.0078125 5.953444123124578e-08 -2.6628300981984587 -5.284072619988273e-06 -2.7426398731617756e-06 ++-70000.0078125 7.236197216162193e-08 -2.6876544890641116 -6.503366961508984e-06 -3.173132256170058e-06 ++-68000.0078125 6.242669279108355e-08 -2.568101843716443 -5.243917708966723e-06 -3.387070532172076e-06 ++-66000.0078125 7.274054696971521e-08 -2.777825568762437 -6.7980633929176115e-06 -2.588089225742989e-06 ++-64000.00390625 6.730441989973306e-08 -2.6656928728030707 -5.982561046343415e-06 -3.0834741294796424e-06 ++-62000.00390625 6.642815042734049e-08 -2.554266384399525 -5.529647084306333e-06 -3.6810317595745125e-06 ++-60000.00390625 5.759203165934538e-08 -2.6609051098279055 -5.106554251228355e-06 -2.6629916984046377e-06 ++-58000.00390625 8.054804799220206e-08 -2.403318998758536 -5.95758744778609e-06 -5.420980737424038e-06 ++-56000.00390625 7.34968609038471e-08 -2.3703851886444394 -5.2702363736063406e-06 -5.122742838900971e-06 ++-54000.00390625 7.916958883572028e-08 -2.410509284495971 -5.893791910238987e-06 -5.285967733818618e-06 ++-52000.00390625 7.37428505276639e-08 -2.41531750995902 -5.51340797030094e-06 -4.897184149332743e-06 ++-50000.00390625 8.26250252157562e-08 -2.3357891591215107 -5.722045974398301e-06 -5.9604645612498786e-06 ++-48000.00390625 7.957575750957468e-08 -2.36058643994793 -5.651514294956424e-06 -5.602088718159458e-06 ++-46000.00390625 8.340931993401902e-08 -2.288791834895305 -5.487301977051739e-06 -6.281772324049918e-06 ++-44000.00390625 1.0657276133321002e-07 -2.2057958927596104 -6.321652842599359e-06 -8.579874120260092e-06 ++-42000.00390625 9.787329913410306e-08 -2.1986679650835708 -5.749309061885344e-06 -7.920686343042454e-06 ++-40000.00390625 9.391681379767057e-08 -2.1492478701924926 -5.134695686363391e-06 -7.863750971864791e-06 ++-38000.00390625 9.312895317854807e-08 -2.0553386270589016 -4.337978257634497e-06 -8.240871545996355e-06 ++-36000.00390625 1.1908662184263699e-07 -2.187274975782195 -6.885178963958579e-06 -9.716508923125349e-06 ++-34000.00390625 1.1954013943219242e-07 -2.0730025585139558 -5.754190376476167e-06 -1.0477964614654371e-05 ++-32000.001953125 1.1609238012479853e-07 -2.117815901773409 -6.0384757960408e-06 -9.915201323777374e-06 ++-30000.001953125 8.733441125817562e-08 -2.1494070428013856 -4.7759811782047454e-06 -7.311839555375619e-06 ++-28000.001953125 1.4922606041456534e-07 -2.004039557477171 -6.264757588719014e-06 -1.354389100011893e-05 ++-26000.001953125 1.5190715672810645e-07 -1.9586941653643688 -5.7457859448278146e-06 -1.4062140183072919e-05 ++-24000.001953125 1.636601016564675e-07 -1.9469513030474974 -6.0120047159441364e-06 -1.5221763630983048e-05 ++-22000.001953125 1.7608080118307727e-07 -1.926658662504649 -6.134634017821758e-06 -1.6504870521156113e-05 ++-20000.001953125 1.9227087644375565e-07 -1.8903205361534825 -6.0395144762007205e-06 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a/tests/ci/reference/supercapacitor/Diffusion_coeff_x_1.txt b/tests/ci/reference/supercapacitor/Diffusion_coeff_x_1.txt +new file mode 100644 +index 0000000..476be7c +--- /dev/null ++++ b/tests/ci/reference/supercapacitor/Diffusion_coeff_x_1.txt +@@ -0,0 +1,6 @@ ++7.036110229492187500e+02 4.941128540039062500e+02 7.686706542968750000e+02 8.480493774414062500e+02 ++4.186931457519531250e+02 4.552784729003906250e+02 4.244649658203125000e+02 3.763356018066406250e+02 ++4.937256774902343750e+02 4.883605346679687500e+02 4.451200256347656250e+02 5.476959838867187500e+02 ++4.602610778808593750e+02 4.386466674804687500e+02 4.503376464843750000e+02 4.917990722656250000e+02 ++5.178615112304687500e+02 3.802270812988281250e+02 5.696796875000000000e+02 6.036779174804687500e+02 ++4.552212219238281250e+02 5.145175781250000000e+02 3.707471618652343750e+02 4.803989868164062500e+02 +diff --git a/tests/ci/reference/supercapacitor/Diffusion_coeff_x_2.txt b/tests/ci/reference/supercapacitor/Diffusion_coeff_x_2.txt +new file mode 100644 +index 0000000..2182e12 +--- /dev/null ++++ b/tests/ci/reference/supercapacitor/Diffusion_coeff_x_2.txt +@@ -0,0 +1,6 @@ ++3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 ++3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 ++3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 ++3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 ++3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 ++3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 +diff --git a/tests/ci/reference/supercapacitor/Diffusion_coeff_x_3.txt b/tests/ci/reference/supercapacitor/Diffusion_coeff_x_3.txt +new file mode 100644 +index 0000000..845ce69 +--- /dev/null ++++ b/tests/ci/reference/supercapacitor/Diffusion_coeff_x_3.txt +@@ -0,0 +1,6 @@ ++5.447499389648437500e+02 5.807557373046875000e+02 3.861344299316406250e+02 6.673599853515625000e+02 ++4.084261169433593750e+02 5.019943237304687500e+02 3.699824523925781250e+02 3.533015747070312500e+02 ++3.770998840332031250e+02 4.051690979003906250e+02 3.230510559082031250e+02 4.030789489746093750e+02 ++4.820287780761718750e+02 3.463050537109375000e+02 5.102836303710937500e+02 5.894974975585937500e+02 ++5.352509155273437500e+02 4.510471191406250000e+02 3.400333557128906250e+02 8.146720581054687500e+02 ++3.604490966796875000e+02 3.609862670898437500e+02 3.595292358398437500e+02 3.608315429687500000e+02 +diff --git a/tests/ci/reference/supercapacitor/Diffusion_coeff_y_1.txt b/tests/ci/reference/supercapacitor/Diffusion_coeff_y_1.txt +new file mode 100644 +index 0000000..a9a1896 +--- /dev/null ++++ b/tests/ci/reference/supercapacitor/Diffusion_coeff_y_1.txt +@@ -0,0 +1,6 @@ ++4.298351745605468750e+02 3.902900695800781250e+02 4.056190490722656250e+02 4.935958862304687500e+02 ++3.798634948730468750e+02 3.483468933105468750e+02 4.122838439941406250e+02 3.789594726562500000e+02 ++3.864204406738281250e+02 3.784050292968750000e+02 4.219304504394531250e+02 3.589259948730468750e+02 ++5.943832397460937500e+02 5.803393554687500000e+02 5.304078369140625000e+02 6.724025878906250000e+02 ++5.268784790039062500e+02 3.141440734863281250e+02 6.875996704101562500e+02 5.788923950195312500e+02 ++7.319924926757812500e+02 7.596175537109375000e+02 5.711792602539062500e+02 8.651804809570312500e+02 +diff --git a/tests/ci/reference/supercapacitor/Diffusion_coeff_y_2.txt b/tests/ci/reference/supercapacitor/Diffusion_coeff_y_2.txt +new file mode 100644 +index 0000000..a1d09b7 +--- /dev/null ++++ b/tests/ci/reference/supercapacitor/Diffusion_coeff_y_2.txt +@@ -0,0 +1,6 @@ ++3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 ++3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 ++3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 ++3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 ++3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 ++3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 +diff --git a/tests/ci/reference/supercapacitor/Diffusion_coeff_y_3.txt b/tests/ci/reference/supercapacitor/Diffusion_coeff_y_3.txt +new file mode 100644 +index 0000000..cf509ea +--- /dev/null ++++ b/tests/ci/reference/supercapacitor/Diffusion_coeff_y_3.txt +@@ -0,0 +1,6 @@ ++4.679538879394531250e+02 3.437252807617187500e+02 4.849260253906250000e+02 5.752101440429687500e+02 ++5.382594604492187500e+02 5.110429382324218750e+02 4.178743591308593750e+02 6.858615112304687500e+02 ++4.980120544433593750e+02 5.116101684570312500e+02 3.465088195800781250e+02 6.359172973632812500e+02 ++4.660388183593750000e+02 4.283409423828125000e+02 3.354935607910156250e+02 6.342819213867187500e+02 ++3.160478210449218750e+02 3.096646423339843750e+02 3.345807189941406250e+02 3.038975524902343750e+02 ++4.216926574707031250e+02 5.418743286132812500e+02 3.696309814453125000e+02 3.535729064941406250e+02 +diff --git a/tests/ci/reference/supercapacitor/Diffusion_coeff_z_1.txt b/tests/ci/reference/supercapacitor/Diffusion_coeff_z_1.txt +new file mode 100644 +index 0000000..fbd2ced +--- /dev/null ++++ b/tests/ci/reference/supercapacitor/Diffusion_coeff_z_1.txt +@@ -0,0 +1,6 @@ ++4.502223815917968750e+02 3.388034057617187500e+02 3.867879943847656250e+02 6.250755004882812500e+02 ++8.107684936523437500e+02 8.307819213867187500e+02 8.126047973632812500e+02 7.889185791015625000e+02 ++4.724539489746093750e+02 3.421393432617187500e+02 3.143102416992187500e+02 7.609124755859375000e+02 ++5.892747192382812500e+02 5.504985961914062500e+02 7.089141845703125000e+02 5.084107666015625000e+02 ++3.490758361816406250e+02 3.236761474609375000e+02 3.460353698730468750e+02 3.775164489746093750e+02 ++3.775786437988281250e+02 3.852447509765625000e+02 4.603673400878906250e+02 2.871231079101562500e+02 +diff --git a/tests/ci/reference/supercapacitor/Diffusion_coeff_z_2.txt b/tests/ci/reference/supercapacitor/Diffusion_coeff_z_2.txt +new file mode 100644 +index 0000000..a1d09b7 +--- /dev/null ++++ b/tests/ci/reference/supercapacitor/Diffusion_coeff_z_2.txt +@@ -0,0 +1,6 @@ ++3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 ++3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 ++3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 ++3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 ++3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 ++3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 +diff --git a/tests/ci/reference/supercapacitor/Diffusion_coeff_z_3.txt b/tests/ci/reference/supercapacitor/Diffusion_coeff_z_3.txt +new file mode 100644 +index 0000000..326dcbe +--- /dev/null ++++ b/tests/ci/reference/supercapacitor/Diffusion_coeff_z_3.txt +@@ -0,0 +1,6 @@ ++6.724365844726562500e+02 6.886611938476562500e+02 3.891247253417968750e+02 9.395231933593750000e+02 ++3.653524169921875000e+02 3.963746948242187500e+02 3.579042663574218750e+02 3.417789001464843750e+02 ++3.767319335937500000e+02 3.561688842773437500e+02 3.106942443847656250e+02 4.633324279785156250e+02 ++5.065893859863281250e+02 4.717906494140625000e+02 5.017169189453125000e+02 5.462612915039062500e+02 ++4.134690246582031250e+02 3.489064941406250000e+02 3.501134948730468750e+02 5.413869018554687500e+02 ++3.734247741699218750e+02 3.843558959960937500e+02 3.794601135253906250e+02 3.564583129882812500e+02 +diff --git a/tests/ci/reference/supercapacitor/FT_signal-1-bloc-1.dat b/tests/ci/reference/supercapacitor/FT_signal-1-bloc-1.dat +new file mode 100644 +index 0000000..c34f6bd +--- /dev/null ++++ b/tests/ci/reference/supercapacitor/FT_signal-1-bloc-1.dat +@@ -0,0 +1,101 @@ ++# Frequency - Magnitude - Phase - Real part - Imaginary part ++-98000.0078125 0.003194835031434337 -1.1107179454548517 0.1418565345305562 -0.28626287288396574 ++-96000.0078125 0.0031991586718356523 -1.0793061236882047 0.15098116483317858 -0.28204760226144293 ++-94000.0078125 0.0032066670005589278 -1.047892584213748 0.16014029681992062 -0.2778168782834542 ++-92000.0078125 0.0032173852395042018 -1.0164814507453073 0.1693505756302895 -0.2735618034877762 ++-90000.0078125 0.0032313863365249834 -0.9850711550631689 0.17863227156406875 -0.2692751160331462 ++-88000.0078125 0.003248717691987497 -0.9536577819025455 0.18800456253618744 -0.26494518468525236 ++-86000.0078125 0.0032694849818654466 -0.9222476641820869 0.1974868264452947 -0.2605652967050736 ++-84000.0078125 0.003293787463063921 -0.8908362121816671 0.20710084248985325 -0.25612418776516127 ++-82000.0078125 0.0033217571292601254 -0.8594234750106093 0.21686897771146152 -0.2516119050527823 ++-80000.0078125 0.0033535471058034404 -0.8280098153732927 0.22681482518236784 -0.24701784750482753 ++-78000.0078125 0.0033893286503115364 -0.7965975077392549 0.2369626994628464 -0.24233069566504972 ++-76000.0078125 0.003429305659561371 -0.765188390652967 0.24733931442410426 -0.23753870549283243 ++-74000.0078125 0.0034737011909277958 -0.7337758673192432 0.25797479585225935 -0.2326263191118258 ++-72000.0078125 0.003522791655979325 -0.7023630317825882 0.26890093879630006 -0.2275805255922484 ++-70000.0078125 0.0035768590279113594 -0.670949779431286 0.28015087072051936 -0.2223841151927106 ++-68000.0078125 0.003636264968601987 -0.6395404098731079 0.2917630425726211 -0.2170220177944786 ++-66000.0078125 0.003701382184853715 -0.6081291090273321 0.30377922990926737 -0.21147217372329882 ++-64000.00390625 0.0037726694732608816 -0.576719322602554 0.31624629543164784 -0.20571492452057125 ++-62000.00390625 0.0038506330849096978 -0.5453068014244455 0.3292168834112056 -0.19972479871819723 ++-60000.00390625 0.0039358636922114595 -0.513894321618873 0.3427494845921012 -0.19347615059364093 ++-58000.00390625 0.004029012341993085 -0.48248515507963824 0.3569078794496501 -0.18693894753656895 ++-56000.00390625 0.004130850613856474 -0.45107327176802087 0.3717681892817346 -0.18007687630055236 ++-54000.00390625 0.004242263800173792 -0.41966317251719354 0.3874146591493595 -0.172852258819014 ++-52000.00390625 0.004364282495629625 -0.3882515617964521 0.4039459344015117 -0.16521894291237024 ++-50000.00390625 0.004498101952872509 -0.3568426395625464 0.42147413827475255 -0.15712658129644885 ++-48000.00390625 0.004645109138488205 -0.3254333020512107 0.44012979520802986 -0.14851313899720806 ++-46000.00390625 0.0048069691649019666 -0.2940200035367418 0.46006858072552437 -0.1393069508401674 ++-44000.00390625 0.004985605153559759 -0.2626137430087368 0.4814672361609135 -0.12942908473595668 ++-42000.00390625 0.005183350172464155 -0.2312034804893203 0.504542808432014 -0.11877602688833225 ++-40000.00390625 0.005402979715251956 -0.19979757160644365 0.5295497019104097 -0.10723344273517182 ++-38000.00390625 0.00564786896904846 -0.16838805651736544 0.5567986632716178 -0.09465456932628602 ++-36000.00390625 0.0059221525227763205 -0.13698111427956372 0.5866678227955672 -0.08086884892570445 ++-34000.00390625 0.006230878193888437 -0.10557527066243863 0.6196185322743117 -0.06566052949049439 ++-32000.001953125 0.006580437783103492 -0.07416938344899374 0.6562346264260538 -0.04876196522308868 ++-30000.001953125 0.006978840916201907 -0.04276751837530899 0.6972459527378732 -0.02983767295206291 ++-28000.001953125 0.007436421519295483 -0.01136612972134235 0.743594117289079 -0.008452151174987488 ++-26000.001953125 0.007966642205586478 0.020033874596879785 0.7965043528709653 0.015959203486474227 ++-24000.001953125 0.008587419401807052 0.05142845927938862 0.8576065530117235 0.04414430944834985 ++-22000.001953125 0.009323114789878845 0.08282073996018018 0.9291158158806385 0.0771264839924134 ++-20000.001953125 0.01020772447941452 0.11420561483995867 1.0141227523349747 0.11632469072780627 ++-18000.001953125 0.011290156079228588 0.14558324023060074 1.1170722754208844 0.16378575768188874 ++-16000.0009765625 0.012643407834984523 0.17694720131774158 1.244598922321381 0.22255592414927544 ++-14000.0009765625 0.014381461278207774 0.2082908896579907 1.4070617024398717 0.29739140958155774 ++-12000.0009765625 0.01669278318105613 0.23960208007756487 1.62159118397822 0.39614660839343147 ++-10000.0009765625 0.019912948489923536 0.27085725686475914 1.918695992202288 0.5327859468213836 ++-8000.00048828125 0.02470311021907598 0.3020090924356262 2.3585068053665053 0.7347667616312294 ++-6000.00048828125 0.03257133184556364 0.3329529355001989 3.0782558014478676 1.0645458199583673 ++-4000.000244140625 0.04787016374750135 0.36339681638545546 4.474399388334509 1.7015510235657665 ++-2000.0001220703125 0.09054692730740252 0.3918006715874415 8.36855497435617 3.457563895186747 ++0.0 0.9572472304823257 0.3278866710538252 90.62499225139618 30.82747771218419 ++2000.0001220703125 0.11762168551214977 -2.667048478365539 -10.462461810869012 -5.374523409875349 ++4000.000244140625 0.05453721761731502 -2.645290110463958 -4.795725946264223 -2.596939295153407 ++6000.00048828125 0.0355243190582951 -2.616184875162122 -3.0732780638286634 -1.7817784340217564 ++8000.00048828125 0.026359938102696892 -2.5857166684261834 -2.2391146802136928 -1.3909812423723211 ++10000.0009765625 0.020970709700371723 -2.554772484954526 -1.7462427600523496 -1.1611816724084993 ++12000.0009765625 0.01742550513576144 -2.5236214770951317 -1.4202755519908452 -1.00960370877963 ++14000.0009765625 0.01491838640407356 -2.492368753225968 -1.1883289080910795 -0.9019184748121813 ++16000.0009765625 0.013053330117755968 -2.4610612417743196 -1.0145550210755643 -0.8213235542960591 ++18000.001953125 0.011613054609005167 -2.4297216210763453 -0.8792719165398604 -0.7586245911527534 ++20000.001953125 0.01046837107963789 -2.3983625914052906 -0.770772258820202 -0.7083629406195622 ++22000.001953125 0.009537719588222212 -2.3669902510546965 -0.6816600396595178 -0.6670985982348947 ++24000.001953125 0.008766985523154466 -2.3356090809313694 -0.6070277526094663 -0.6325485429545313 ++26000.001953125 0.008118949186157614 -2.3042216312989874 -0.5434972083452139 -0.603145209211723 ++28000.001953125 0.00756707747470586 -2.27283102444067 -0.4886611107831238 -0.5777689277645621 ++30000.001953125 0.007092023554512747 -2.2414355503630405 -0.44075997152879187 -0.5556065410662249 ++32000.001953125 0.006679304714699219 -2.210036673065934 -0.3984779375773969 -0.5360470576191015 ++34000.00390625 0.006317870964193253 -2.1786379813936048 -0.3608117429534523 -0.5186230050324162 ++36000.00390625 0.005999165974251154 -2.14723524861612 -0.32697959774143737 -0.502975413441826 ++38000.00390625 0.005716451015958678 -2.1158335609271415 -0.2963693629459658 -0.488818292298429 ++40000.00390625 0.0054643199915255245 -2.0844297842891093 -0.2684866839114338 -0.475923134823363 ++42000.00390625 0.005238459565711 -2.0530236878857293 -0.2429354934719521 -0.46410875043186794 ++44000.00390625 0.0050352928446766474 -2.0216187844031284 -0.21939071354228323 -0.453221198895116 ++46000.00390625 0.004851920338990235 -1.9902094233916867 -0.19758207751641277 -0.44313951798882645 ++48000.00390625 0.00468587899703296 -1.9588055365568853 -0.1772885276089476 -0.43375499735057527 ++50000.00390625 0.004535164597100335 -1.927396492188906 -0.1583182010799584 -0.42498532496396657 ++52000.00390625 0.004398049085800094 -1.895986864636058 -0.1405129814589772 -0.4167546756217374 ++54000.00390625 0.004273067596406899 -1.8645790475069033 -0.12373732910342056 -0.40899894892405053 ++56000.00390625 0.004158990847988248 -1.833170086343083 -0.10787332724096382 -0.4016657740042883 ++58000.00390625 0.004054743156154683 -1.8017609417976785 -0.09281981410013795 -0.394707363415288 ++60000.00390625 0.003959410590498298 -1.7703503742387299 -0.07848828615507955 -0.38808363941029406 ++62000.00390625 0.003872188302457899 -1.738942724533146 -0.06480307599676108 -0.38175775543959267 ++64000.00390625 0.003792382937721617 -1.7075335784189367 -0.051694560397634454 -0.3756984906657408 ++66000.0078125 0.0037193996332498735 -1.6761214989470339 -0.039102250891368096 -0.36987883190772275 ++68000.0078125 0.003652711124461565 -1.6447104087857827 -0.02697410205979689 -0.3642737753472247 ++70000.0078125 0.00359185855338772 -1.6132999768034313 -0.015262113593289023 -0.35886145873318687 ++72000.0078125 0.0035364258937462083 -1.5818898920636375 -0.003923076678874482 -0.35362082869785594 ++74000.0078125 0.00348607476063882 -1.5504804919661952 0.00708176473380126 -0.3485355376082691 ++76000.0078125 0.003440476250273124 -1.5190687513314431 0.017788813963168726 -0.3435874363021994 ++78000.0078125 0.0033993764510292894 -1.4876560631907605 0.028229956838608766 -0.33876344562986005 ++80000.0078125 0.0033625182251995913 -1.4562451681044737 0.03843385239429575 -0.33404809105595495 ++82000.0078125 0.0033296940808123033 -1.4248353504818825 0.04842815438814256 -0.3294288095788271 ++84000.0078125 0.0033007363348647335 -1.3934241995879282 0.058239361067742135 -0.3248950297332723 ++86000.0078125 0.0032754898185060216 -1.3620115356013196 0.06789148180720303 -0.32043576924149453 ++88000.0078125 0.0032538090317214908 -1.3305988788433456 0.07740629814347094 -0.31603954998836387 ++90000.0078125 0.003235580115180623 -1.2991872418082688 0.08680475161755567 -0.31169652213994464 ++92000.0078125 0.0032207269234626225 -1.2677760085873233 0.09610786811279676 -0.3073989213416068 ++94000.0078125 0.003209153682754201 -1.2363628576232932 0.10533536053122172 -0.3031355066914895 ++96000.0078125 0.003200812905058557 -1.2049537298971187 0.11450468294709791 -0.29889916379119996 ++98000.0078125 0.0031956599730698226 -1.1735409645876764 0.12363653714947326 -0.29468022213323564 ++100000.0078125 0.003193670936998966 -1.1421300358027595 0.13274753093724045 -0.2904710546136825 +diff --git a/tests/ci/reference/supercapacitor/FT_signal-1-bloc-2.dat b/tests/ci/reference/supercapacitor/FT_signal-1-bloc-2.dat +new file mode 100644 +index 0000000..eff5364 +--- /dev/null ++++ b/tests/ci/reference/supercapacitor/FT_signal-1-bloc-2.dat +@@ -0,0 +1,101 @@ ++# Frequency - Magnitude - Phase - Real part - Imaginary part ++-98000.0078125 5.303800960526817e-06 -1.369623833734565 0.00010597965722669914 -0.0005196839025243742 ++-96000.0078125 5.314579404067611e-06 -1.3364897795093333 0.00012338781243338449 -0.0005169361567585501 ++-94000.0078125 5.3214071465753165e-06 -1.30527948642626 0.00013963799763252817 -0.0005134929111617867 ++-92000.0078125 5.346393036939809e-06 -1.2730402203741271 0.00015685022865612706 -0.0005111136770082614 ++-90000.0078125 5.371555174926896e-06 -1.2422150087254837 0.000173340391444081 -0.0005084182910427711 ++-88000.0078125 5.396727685470172e-06 -1.2104347219678446 0.00019029543697962804 -0.0005050092511785649 ++-86000.0078125 5.427422048117597e-06 -1.178221690857641 0.00020763604757777614 -0.0005014542577645638 ++-84000.0078125 5.476097167361358e-06 -1.1466815314331789 0.00022534915510515288 -0.0004990933381214626 ++-82000.0078125 5.5252886344075e-06 -1.1158654692004946 0.0002427812957687486 -0.0004963319326418303 ++-80000.0078125 5.58102710123087e-06 -1.082430532201349 0.0002618524976460149 -0.0004928609383216307 ++-78000.0078125 5.636396300614951e-06 -1.0514261710115644 0.0002797532012609877 -0.0004893135793742989 ++-76000.0078125 5.705418923615044e-06 -1.0197961170734389 0.0002987013144189723 -0.0004861024333448916 ++-74000.0078125 5.788516159073822e-06 -0.9878496205565954 0.00031864992114419223 -0.000483250888248938 ++-72000.0078125 5.861388227707651e-06 -0.9566683768768767 0.00033776017295878026 -0.00047903735253313303 ++-70000.0078125 5.946791008571215e-06 -0.9254232132530872 0.0003576974284764622 -0.00047507450221787403 ++-68000.0078125 6.04984674270237e-06 -0.8930316975681186 0.0003793576310872133 -0.0004712687596666711 ++-66000.0078125 6.163514325773353e-06 -0.8614899425848824 0.00040143437384473934 -0.0004676959823817343 ++-64000.00390625 6.278826769192482e-06 -0.8295227559543676 0.00042396387410442677 -0.0004631320431903269 ++-62000.00390625 6.411581542058236e-06 -0.797486937548656 0.000447853630706274 -0.00045881467300842404 ++-60000.00390625 6.55113198178349e-06 -0.7656700052377986 0.00047228302247655696 -0.00045400666196419707 ++-58000.00390625 6.711057094051421e-06 -0.7342442406783706 0.0004981868298572757 -0.00044965848791381316 ++-56000.00390625 6.8800271812393194e-06 -0.7019826348651205 0.0005253337197292533 -0.0004442659373183418 ++-54000.00390625 7.0669172638262075e-06 -0.6704321993808405 0.0005537305656860062 -0.00043908502224820255 ++-52000.00390625 7.26982125857036e-06 -0.6384545012404701 0.0005837795614654826 -0.0004332486987063944 ++-50000.00390625 7.498269476692146e-06 -0.6065721632982896 0.000616062990000166 -0.00042744221106833435 ++-48000.00390625 7.748173814727352e-06 -0.574772856715801 0.0006503164775063006 -0.0004212249443184286 ++-46000.00390625 8.012675617582781e-06 -0.5428747078838764 0.0006860670396575317 -0.000413934442420061 ++-44000.00390625 8.310710806866725e-06 -0.5112946311576945 0.0007247868686451315 -0.0004066486643200723 ++-42000.00390625 8.63959275060749e-06 -0.4788025423283253 0.0007668046767313288 -0.0003980404711916331 ++-40000.00390625 9.01054194603606e-06 -0.44640187454741526 0.0008127565878533488 -0.00038900564329291546 ++-38000.00390625 9.425296592094541e-06 -0.41435035094452055 0.0008627709703024985 -0.0003794580494504957 ++-36000.00390625 9.889282447100445e-06 -0.3818284293790231 0.0009177104602134645 -0.0003684923125386483 ++-34000.00390625 1.0407002839592902e-05 -0.3501419407025831 0.0009775547870704956 -0.0003569926039969246 ++-32000.001953125 1.0995793615332734e-05 -0.317379066389989 0.0010446626460581592 -0.00034315408818879934 ++-30000.001953125 1.166909087013252e-05 -0.28511099348555646 0.0011198014807279797 -0.0003282094774888837 ++-28000.001953125 1.243764846903793e-05 -0.2525396623752543 0.0012043138388472862 -0.000310771896983187 ++-26000.001953125 1.3329417206661834e-05 -0.21946383347201007 0.0013009702023923189 -0.0002901898743578324 ++-24000.001953125 1.437631393985923e-05 -0.18631503764952678 0.0014127510322685204 -0.00026630536194027115 ++-22000.001953125 1.562143164209879e-05 -0.15259903606648179 0.0015439900354237055 -0.0002374574403971318 ++-20000.001953125 1.7116555581289996e-05 -0.11849963957780438 0.0016996519398693672 -0.0002023562031967247 ++-18000.001953125 1.8956974997787516e-05 -0.08420415177977977 0.0018889809006414108 -0.00015943703358810475 ++-16000.0009765625 2.125481934239172e-05 -0.049040002783564976 0.002122926637411021 -0.0001041918660348633 ++-14000.0009765625 2.421697617118689e-05 -0.012660464436219269 0.0024215035359525373 -3.0658997499864694e-05 ++-12000.0009765625 2.8174095395910496e-05 0.0256901741776505 0.0028164798666366797 7.23717804733473e-05 ++-10000.0009765625 3.373949706980621e-05 0.06714568687005025 0.0033663467650263835 0.0002263759767091522 ++-8000.00048828125 4.2144450160716613e-05 0.11353523234981679 0.004187311558490371 0.00047746068489897626 ++-6000.00048828125 5.633446432813695e-05 0.16867969795312235 0.005553492502772608 0.0009457482397709119 ++-4000.000244140625 8.558516431563825e-05 0.2429050382031568 0.008307266991137778 0.0020585234143192716 ++-2000.0001220703125 0.00018129268493819047 0.35894626483456277 0.016973845030339482 0.006368591760114601 ++0.0 0.9999525687044 0.0003790027813346049 99.99524968862534 0.03789847956685577 ++2000.0001220703125 0.00019498505280846762 3.090278544492878 -0.019472839787744698 0.0010001093880351994 ++4000.000244140625 8.792885842867068e-05 -3.0535337931955904 -0.008758816253213826 -0.0007732912052580382 ++6000.00048828125 5.72954942636949e-05 -2.972944388820107 -0.0056482617656385585 -0.0009617045575625281 ++8000.00048828125 4.269463487955762e-05 -2.9154492476662734 -0.004160755983104569 -0.0009573025248305323 ++10000.0009765625 3.410077480495204e-05 -2.8686924289606166 -0.003283881640320459 -0.0009191027120766906 ++12000.0009765625 2.842607077914758e-05 -2.8273053330131535 -0.002703367477069271 -0.0008787600829209315 ++14000.0009765625 2.4395347048271854e-05 -2.7887680140550746 -0.0022892603525827325 -0.0008429807910913789 ++16000.0009765625 2.1388895865864388e-05 -2.7520157682810487 -0.0019786222484218657 -0.0008123439306463175 ++18000.001953125 1.9059356112803798e-05 -2.7164659942175673 -0.0017362816143283851 -0.000786076783839805 ++20000.001953125 1.72096605723504e-05 -2.6818415953934616 -0.0015422660823804204 -0.0007636357124271162 ++22000.001953125 1.5694457271092193e-05 -2.648037177691271 -0.0013821386356619317 -0.0007435406392067349 ++24000.001953125 1.4440222802483412e-05 -2.614786494935837 -0.0012482377835583518 -0.0007260184443600257 ++26000.001953125 1.3382601024672381e-05 -2.5815667887223652 -0.001133829324864809 -0.0007108946222417459 ++28000.001953125 1.2478481762411746e-05 -2.5487206444681947 -0.001034889633299408 -0.0006972291716773205 ++30000.001953125 1.1700085026275634e-05 -2.515770762052628 -0.0009482707834401941 -0.000685348391327005 ++32000.001953125 1.1028019844380655e-05 -2.482981229459423 -0.0008721430410684002 -0.0006749360953427356 ++34000.00390625 1.0435327408344879e-05 -2.450852101829474 -0.0008043283376697486 -0.000664843219424668 ++36000.00390625 9.913574554702936e-06 -2.4178469604823727 -0.0007428544851531075 -0.0006564730142240784 ++38000.00390625 9.451582365449028e-06 -2.385950874840697 -0.0006879160216600664 -0.000648147852925594 ++40000.00390625 9.041152143539492e-06 -2.3537794520872843 -0.0006377601878498042 -0.0006408480815451273 ++42000.00390625 8.671263051611301e-06 -2.322020190848958 -0.0005918429575223586 -0.0006337428048771687 ++44000.00390625 8.333286083929827e-06 -2.2902505427437405 -0.0005491420948913793 -0.0006268010283849992 ++46000.00390625 8.031338962662258e-06 -2.257759775715324 -0.0005093413515642584 -0.0006209633184967237 ++48000.00390625 7.75183576789252e-06 -2.2254136826837447 -0.00047197497308941455 -0.0006149383729293728 ++50000.00390625 7.507355852347021e-06 -2.193485180395818 -0.0004378451022159289 -0.0006098324240340238 ++52000.00390625 7.285576309190364e-06 -2.161737519366365 -0.0004059106760214577 -0.0006050064005133847 ++54000.00390625 7.078041469486761e-06 -2.1298735758807927 -0.0003754222685787648 -0.000600037357747763 ++56000.00390625 6.891045332584132e-06 -2.0977382285688524 -0.00034654545510288574 -0.0005956268171471373 ++58000.00390625 6.716789406374326e-06 -2.0662220478230826 -0.0003193203525335256 -0.000590920562980921 ++60000.00390625 6.564238464919298e-06 -2.0342351496570137 -0.0002934390789495477 -0.0005871846159330996 ++62000.00390625 6.417448377251255e-06 -2.002289097663646 -0.00026839515625259457 -0.0005829240746846822 ++64000.00390625 6.2874506153550724e-06 -1.970859085711546 -0.0002448812035920418 -0.000579097184013704 ++66000.0078125 6.162920727898862e-06 -1.9390547806902756 -0.00022185971873096968 -0.0005749732030175576 ++68000.0078125 6.057800187497599e-06 -1.9073455076306518 -0.00020004784848529154 -0.0005717956710511765 ++70000.0078125 5.959585609686131e-06 -1.8764065561198007 -0.00017930914207130898 -0.0005683439433665421 ++72000.0078125 5.864346583248575e-06 -1.8439174713725728 -0.0001581838296968417 -0.0005646976930243589 ++74000.0078125 5.773623433736905e-06 -1.8111318823448188 -0.00013742872192994235 -0.000560767885969464 ++76000.0078125 5.706267139679004e-06 -1.7801314462905644 -0.00011858169784043231 -0.0005581695330552219 ++78000.0078125 5.640628087079754e-06 -1.7484596710974691 -9.968692329407086e-05 -0.0005551840861297198 ++80000.0078125 5.576904150984198e-06 -1.7158142536914331 -8.059193583289668e-05 -0.0005518365147136914 ++82000.0078125 5.521944188370726e-06 -1.6858915192824737 -6.341469818263158e-05 -0.00054854102148264 ++84000.0078125 5.47805850738435e-06 -1.653501377460553 -4.525467816098662e-05 -0.0005459333880683669 ++86000.0078125 5.444225444393253e-06 -1.6221495344814065 -2.7945557433579362e-05 -0.0005437048397002877 ++88000.0078125 5.403703273400136e-06 -1.5906950594573546 -1.0751975091793624e-05 -0.0005402633484710756 ++90000.0078125 5.3698666592027385e-06 -1.558849372494875 6.4152025482551716e-06 -0.0005369483443986364 ++92000.0078125 5.348557653129522e-06 -1.5264538731072015 2.370904555584008e-05 -0.0005343300205372471 ++94000.0078125 5.3351321072105034e-06 -1.4957240738104622 4.001442815757902e-05 -0.0005320105182729997 ++96000.0078125 5.316825050565725e-06 -1.463226922846456 5.70825360137668e-05 -0.0005286093739856202 ++98000.0078125 5.3091062429030524e-06 -1.4331258613181308 7.286004817907215e-05 -0.0005258873494995529 ++100000.0078125 5.303700185461479e-06 -1.4015268437393702 8.934736251837229e-05 -0.0005227900203558326 +diff --git a/tests/ci/reference/supercapacitor/FT_signal-1-bloc-3.dat b/tests/ci/reference/supercapacitor/FT_signal-1-bloc-3.dat +new file mode 100644 +index 0000000..5986e91 +--- /dev/null ++++ b/tests/ci/reference/supercapacitor/FT_signal-1-bloc-3.dat +@@ -0,0 +1,101 @@ ++# Frequency - Magnitude - Phase - Real part - Imaginary part ++-98000.0078125 0.0032759421916385327 -1.1209545318778824 0.1424455251917729 -0.2950038046914221 ++-96000.0078125 0.0032803718713769214 -1.0895626474348035 0.151839586834672 -0.2907802194357198 ++-94000.0078125 0.0032880683947343454 -1.0581693098660354 0.16126932314580386 -0.2865416952148556 ++-92000.0078125 0.0032990679857 -1.0267746046341197 0.17075358654511769 -0.2822794863688921 ++-90000.0078125 0.0033134151059928184 -0.9953839872229051 0.1803096805697203 -0.27798491998498664 ++-88000.0078125 0.003331193856969853 -0.963993376046457 0.18995935822999768 -0.27364935108270266 ++-86000.0078125 0.0033524885463029385 -0.9326003328901316 0.19972366190915627 -0.2692624247913566 ++-84000.0078125 0.003377417984399325 -0.9012112119398463 0.20962307375002337 -0.2648163313789998 ++-82000.0078125 0.0034061034874568134 -0.8698203008880081 0.21968137415900071 -0.26029887345178393 ++-80000.0078125 0.0034386949010723126 -0.8384299988114653 0.2299218331328074 -0.25569938771036727 ++-78000.0078125 0.003475391611973639 -0.8070395937634818 0.2403718438999866 -0.25100765969565103 ++-76000.0078125 0.003516381159512248 -0.7756509017071741 0.25105746089580266 -0.2462103083103539 ++-74000.0078125 0.0035619080772987593 -0.744263205977647 0.262009409034774 -0.2412943453305732 ++-72000.0078125 0.0036122407499813063 -0.7128735722140469 0.27326083137504 -0.23624426002440158 ++-70000.0078125 0.003667684564534639 -0.6814852672562428 0.2848462969126962 -0.23104477441478866 ++-68000.0078125 0.003728600019814342 -0.6501002148271204 0.296805191757762 -0.2256795498560586 ++-66000.0078125 0.0037953824074547803 -0.6187145162759662 0.3091812237009807 -0.22012779719730213 ++-64000.00390625 0.00386847773328293 -0.5873318998923558 0.322020653886377 -0.21436860357722293 ++-62000.00390625 0.0039484181644649785 -0.555948449641366 0.33537874900861553 -0.20837743334676623 ++-60000.00390625 0.004035802332539361 -0.5245678504128756 0.3493150206601109 -0.20212872387300082 ++-58000.00390625 0.004131322357553803 -0.49318700621482237 0.36389864446128306 -0.1955914639739676 ++-56000.00390625 0.0042357466977579845 -0.46180734457262695 0.37920465861283104 -0.1887308341580754 ++-54000.00390625 0.004349985117345496 -0.43043196948619084 0.3953203788785999 -0.18150896191249974 ++-52000.00390625 0.004475102310333903 -0.39905726911785405 0.4123483235131958 -0.1738800361611854 ++-50000.00390625 0.004612321620010888 -0.36768520834439417 0.4304042859002607 -0.16579281631869724 ++-48000.00390625 0.004763069637677331 -0.33631539108805153 0.4496228343054621 -0.15718661076809176 ++-46000.00390625 0.004929030012651814 -0.3049487854947711 0.4701616055875391 -0.14799132842018384 ++-44000.00390625 0.005112194145989377 -0.2735871277041074 0.49220609000954996 -0.13812477989264413 ++-42000.00390625 0.005314951457722481 -0.24222675575147198 0.5159788154400285 -0.1274870659971759 ++-40000.00390625 0.0055401519476903196 -0.2108740940866541 0.5417428316444093 -0.11596353046050997 ++-38000.00390625 0.005791257378455761 -0.17952439597923261 0.5698184509944286 -0.10340963756581337 ++-36000.00390625 0.006072474936940977 -0.1481813262783431 0.6005928030826573 -0.08965379792892042 ++-34000.00390625 0.006389039173196125 -0.11684495363719301 0.6345474815931367 -0.07448294549864423 ++-32000.001953125 0.006747436109208458 -0.0855175617006999 0.6722778287217368 -0.057632122012718195 ++-30000.001953125 0.007155939393966895 -0.05419983462070265 0.714543124400115 -0.038766086645346365 ++-28000.001953125 0.007625102901753842 -0.02289506410725821 0.7623104510730804 -0.01745619683967492 ++-26000.001953125 0.008168732365479218 0.008394553011552773 0.8168444547928283 0.006857205151074741 ++-24000.001953125 0.008805214847791601 0.0396643133853445 0.879828931955539 0.034916123090518336 ++-22000.001953125 0.0095595162523876 0.07091048104958525 0.9535492281346851 0.06773019504159539 ++-20000.001953125 0.010466487369344088 0.10212348037451008 1.0411956214640015 0.10670171681179791 ++-18000.001953125 0.011576280593523426 0.13329462650176252 1.1473592234814352 0.15384906919428926 ++-16000.0009765625 0.012963717031278387 0.16440348120998685 1.2788916337781278 0.21216922897273371 ++-14000.0009765625 0.014745681488995948 0.19542555235183234 1.446499925433442 0.28633754813196216 ++-12000.0009765625 0.017115378708230197 0.22631275806372844 1.667894309830665 0.3840448600045128 ++-10000.0009765625 0.02041684110621161 0.256983031684169 1.9746376192360935 0.5189222294916018 ++-8000.00048828125 0.025327723488611183 0.2872687086045842 2.428982679159052 0.7176203143033089 ++-6000.00048828125 0.033393015728874854 0.31679688661999506 3.1731317127675793 1.040274063945422 ++-4000.000244140625 0.04906610711309045 0.34452953559215266 4.618271073244604 1.6572268904301501 ++-2000.0001220703125 0.09266195823564904 0.3661240557661102 8.652050342682166 3.3172895424344686 ++0.0 0.9594459765951364 0.34329092383424514 90.34643012285233 32.293782437220216 ++2000.0001220703125 0.11973534214943272 -2.652237164854175 -10.568272333572322 -5.6282449733346755 ++4000.000244140625 0.055842212388115764 -2.644262039537357 -4.90774424132009 -2.664127118923529 ++6000.00048828125 0.03640148822036203 -2.6192660507836267 -3.1547742509515393 -1.8160624637122789 ++8000.00048828125 0.02701733116088674 -2.590694251294949 -2.3020241151330083 -1.414230109959588 ++10000.0009765625 0.021496313524580164 -2.5608427219125103 -1.7972023752912025 -1.1793975469357818 ++12000.0009765625 0.01786359927798951 -2.5304071671530313 -1.4629721808442493 -1.0250825282491622 ++14000.0009765625 0.015294257306347432 -2.499660972646858 -1.224979271065181 -0.9157340503597297 ++16000.0009765625 0.013382730343073367 -2.4687340856864135 -1.0465875071918083 -0.8340439461708256 ++18000.001953125 0.011906459240182563 -2.437690797675513 -0.9076564475876644 -0.770582565033643 ++20000.001953125 0.010733108362865805 -2.406571714470925 -0.7961999152442328 -0.719765132703214 ++22000.001953125 0.009779092699678719 -2.3753962017834445 -0.7046357067516573 -0.6780818984899158 ++24000.001953125 0.00898898902263096 -2.344181349513605 -0.6279360662984219 -0.6432072240976953 ++26000.001953125 0.00832463153266872 -2.3129360996202744 -0.562633975859049 -0.6135453616123774 ++28000.001953125 0.007758848755241862 -2.2816671548085936 -0.5062601689799353 -0.5879608672110663 ++30000.001953125 0.007271808801702406 -2.250379433199562 -0.4570104982699086 -0.5656265879149032 ++32000.001953125 0.006848668603858335 -2.21907852416854 -0.41353493698876204 -0.5459225882343113 ++34000.00390625 0.00647810345007902 -2.1877619276603526 -0.37479900418422873 -0.5283786043754682 ++36000.00390625 0.006151341963488987 -2.156436311445588 -0.3400048664983114 -0.5126273210386576 ++38000.00390625 0.005861461418626589 -2.125102598226304 -0.30852011620821934 -0.4983800131579788 ++40000.00390625 0.005602965692495153 -2.0937616936571297 -0.2798408788525609 -0.48540841364340115 ++42000.00390625 0.005371381231733512 -2.062413818985977 -0.25355736080852775 -0.47352510825298827 ++44000.00390625 0.005163065777453169 -2.0310609929622703 -0.2293357643474669 -0.4625771172618076 ++46000.00390625 0.004975039477191937 -1.9997038096216897 -0.20690069460879812 -0.45244036133680543 ++48000.00390625 0.00480480308495868 -1.9683408209867919 -0.1860205940571261 -0.4430097802971379 ++50000.00390625 0.004650267393676667 -1.936977094772311 -0.16650376748292925 -0.4341962272301712 ++52000.00390625 0.00450967784565094 -1.9056089585116978 -0.14818450167506456 -0.42592639760745266 ++54000.00390625 0.004381528225660246 -1.8742379298108665 -0.13092284081188052 -0.41813527198302847 ++56000.00390625 0.004264560389470093 -1.842864539893689 -0.114599035890743 -0.4107697823931129 ++58000.00390625 0.004157667203532819 -1.811487417284137 -0.09910791468308258 -0.40378160805130164 ++60000.00390625 0.004059910402281951 -1.7801121435846283 -0.08436116194605353 -0.397129599879792 ++62000.00390625 0.003970473901324928 -1.7487321274477408 -0.07027673052096337 -0.3907784681354743 ++64000.00390625 0.0038886479471946693 -1.7173507553981815 -0.056786070167668956 -0.384696205865259 ++66000.0078125 0.0038138080158561264 -1.685966059980639 -0.04382648877133069 -0.3788542657804725 ++68000.0078125 0.0037454357959693296 -1.6545834552713021 -0.03134522557125624 -0.373229647604757 ++70000.0078125 0.0036830402941424277 -1.623199210444563 -0.019291361158637305 -0.36779845223629537 ++72000.0078125 0.003626198438384505 -1.5918125717577245 -0.007620346475236933 -0.36253976535687726 ++74000.0078125 0.003574561430797979 -1.5604261944239761 0.0037068010816903307 -0.3574369228986084 ++76000.0078125 0.0035278092313040673 -1.5290377459807964 0.014727349609946247 -0.3524733818293352 ++78000.0078125 0.0034856591256232005 -1.4976493015621077 0.025473829180221216 -0.3476338295208046 ++80000.0078125 0.00344786437976836 -1.4662612945422664 0.03597665486353466 -0.3429043133551759 ++82000.0078125 0.003414216412020867 -1.4348708488784658 0.046265128358389626 -0.3382724862874723 ++84000.0078125 0.003384523445765827 -1.4034800664168665 0.05636473321841921 -0.3337259450486316 ++86000.0078125 0.0033586389036269855 -1.3720901928315055 0.06629989804759462 -0.3292550324117239 ++88000.0078125 0.003336405048473099 -1.3407003377736606 0.07609371816572234 -0.3248472449174895 ++90000.0078125 0.0033177240003174273 -1.3093086330166541 0.08576912378509763 -0.32049427893171406 ++92000.0078125 0.0033024877942790646 -1.2779145514456167 0.0953469432996478 -0.31618541509221415 ++94000.0078125 0.0032906229927466713 -1.246525240441687 0.10484515375104636 -0.31191263286191223 ++96000.0078125 0.0032820665014770545 -1.215133302910956 0.11428548447974511 -0.3076661067430214 ++98000.0078125 0.003276782624678079 -1.1837403053464235 0.123686701486065 -0.30343803909434075 ++100000.0078125 0.0032747497799323266 -1.1523452864280561 0.13306802511219964 -0.2992202565074885 +diff --git a/tests/ci/reference/supercapacitor/Normalised_spectrum-1-bloc-1.dat b/tests/ci/reference/supercapacitor/Normalised_spectrum-1-bloc-1.dat +new file mode 100644 +index 0000000..7e99b2a +--- /dev/null ++++ b/tests/ci/reference/supercapacitor/Normalised_spectrum-1-bloc-1.dat +@@ -0,0 +1,101 @@ ++# Frequency (ppm) - Magnitude ++-347.517758 0.000000 ++-340.425560 0.000000 ++-333.333361 0.000001 ++-326.241162 0.000002 ++-319.148964 0.000003 ++-312.056765 0.000005 ++-304.964567 0.000007 ++-297.872368 0.000009 ++-290.780170 0.000011 ++-283.687971 0.000014 ++-276.595772 0.000017 ++-269.503574 0.000021 ++-262.411375 0.000025 ++-255.319177 0.000029 ++-248.226978 0.000034 ++-241.134779 0.000039 ++-234.042581 0.000045 ++-226.950368 0.000051 ++-219.858170 0.000058 ++-212.765971 0.000065 ++-205.673773 0.000073 ++-198.581574 0.000082 ++-191.489376 0.000092 ++-184.397177 0.000103 ++-177.304978 0.000115 ++-170.212780 0.000127 ++-163.120581 0.000142 ++-156.028383 0.000157 ++-148.936184 0.000175 ++-141.843985 0.000194 ++-134.751787 0.000216 ++-127.659588 0.000240 ++-120.567390 0.000267 ++-113.475184 0.000297 ++-106.382986 0.000332 ++-99.290787 0.000373 ++-92.198588 0.000419 ++-85.106390 0.000474 ++-78.014191 0.000538 ++-70.921993 0.000616 ++-63.829794 0.000711 ++-56.737592 0.000830 ++-49.645394 0.000982 ++-42.553195 0.001185 ++-35.460996 0.001468 ++-28.368796 0.001889 ++-21.276597 0.002580 ++-14.184398 0.003923 ++-7.092199 0.007671 ++0.000000 0.083778 ++7.092199 0.010048 ++14.184398 0.004509 ++21.276597 0.002839 ++28.368796 0.002034 ++35.460996 0.001561 ++42.553195 0.001250 ++49.645394 0.001030 ++56.737592 0.000866 ++63.829794 0.000739 ++70.921993 0.000639 ++78.014191 0.000557 ++85.106390 0.000489 ++92.198588 0.000432 ++99.290787 0.000384 ++106.382986 0.000342 ++113.475184 0.000306 ++120.567390 0.000274 ++127.659588 0.000246 ++134.751787 0.000222 ++141.843985 0.000199 ++148.936184 0.000180 ++156.028383 0.000162 ++163.120581 0.000146 ++170.212780 0.000131 ++177.304978 0.000118 ++184.397177 0.000106 ++191.489376 0.000095 ++198.581574 0.000085 ++205.673773 0.000076 ++212.765971 0.000067 ++219.858170 0.000060 ++226.950368 0.000053 ++234.042581 0.000046 ++241.134779 0.000040 ++248.226978 0.000035 ++255.319177 0.000030 ++262.411375 0.000026 ++269.503574 0.000022 ++276.595772 0.000018 ++283.687971 0.000015 ++290.780170 0.000012 ++297.872368 0.000009 ++304.964567 0.000007 ++312.056765 0.000005 ++319.148964 0.000004 ++326.241162 0.000002 ++333.333361 0.000001 ++340.425560 0.000001 ++347.517758 0.000000 ++354.609957 0.000000 +diff --git a/tests/ci/reference/supercapacitor/Normalised_spectrum-1-bloc-2.dat b/tests/ci/reference/supercapacitor/Normalised_spectrum-1-bloc-2.dat +new file mode 100644 +index 0000000..cb8e522 +--- /dev/null ++++ b/tests/ci/reference/supercapacitor/Normalised_spectrum-1-bloc-2.dat +@@ -0,0 +1,101 @@ ++# Frequency (ppm) - Magnitude ++-347.517758 0.000000 ++-340.425560 0.000000 ++-333.333361 0.000000 ++-326.241162 0.000000 ++-319.148964 0.000000 ++-312.056765 0.000000 ++-304.964567 0.000000 ++-297.872368 0.000000 ++-290.780170 0.000000 ++-283.687971 0.000000 ++-276.595772 0.000000 ++-269.503574 0.000000 ++-262.411375 0.000000 ++-255.319177 0.000000 ++-248.226978 0.000000 ++-241.134779 0.000000 ++-234.042581 0.000000 ++-226.950368 0.000000 ++-219.858170 0.000000 ++-212.765971 0.000000 ++-205.673773 0.000000 ++-198.581574 0.000000 ++-191.489376 0.000000 ++-184.397177 0.000000 ++-177.304978 0.000000 ++-170.212780 0.000000 ++-163.120581 0.000000 ++-156.028383 0.000000 ++-148.936184 0.000000 ++-141.843985 0.000001 ++-134.751787 0.000001 ++-127.659588 0.000001 ++-120.567390 0.000001 ++-113.475184 0.000001 ++-106.382986 0.000001 ++-99.290787 0.000001 ++-92.198588 0.000001 ++-85.106390 0.000001 ++-78.014191 0.000001 ++-70.921993 0.000002 ++-63.829794 0.000002 ++-56.737592 0.000002 ++-49.645394 0.000003 ++-42.553195 0.000003 ++-35.460996 0.000004 ++-28.368796 0.000005 ++-21.276597 0.000007 ++-14.184398 0.000011 ++-7.092199 0.000025 ++0.000000 0.140843 ++7.092199 0.000027 ++14.184398 0.000012 ++21.276597 0.000007 ++28.368796 0.000005 ++35.460996 0.000004 ++42.553195 0.000003 ++49.645394 0.000003 ++56.737592 0.000002 ++63.829794 0.000002 ++70.921993 0.000002 ++78.014191 0.000001 ++85.106390 0.000001 ++92.198588 0.000001 ++99.290787 0.000001 ++106.382986 0.000001 ++113.475184 0.000001 ++120.567390 0.000001 ++127.659588 0.000001 ++134.751787 0.000001 ++141.843985 0.000001 ++148.936184 0.000000 ++156.028383 0.000000 ++163.120581 0.000000 ++170.212780 0.000000 ++177.304978 0.000000 ++184.397177 0.000000 ++191.489376 0.000000 ++198.581574 0.000000 ++205.673773 0.000000 ++212.765971 0.000000 ++219.858170 0.000000 ++226.950368 0.000000 ++234.042581 0.000000 ++241.134779 0.000000 ++248.226978 0.000000 ++255.319177 0.000000 ++262.411375 0.000000 ++269.503574 0.000000 ++276.595772 0.000000 ++283.687971 0.000000 ++290.780170 0.000000 ++297.872368 0.000000 ++304.964567 0.000000 ++312.056765 0.000000 ++319.148964 0.000000 ++326.241162 0.000000 ++333.333361 0.000000 ++340.425560 0.000000 ++347.517758 0.000000 ++354.609957 0.000000 +diff --git a/tests/ci/reference/supercapacitor/Normalised_spectrum-1-bloc-3.dat b/tests/ci/reference/supercapacitor/Normalised_spectrum-1-bloc-3.dat +new file mode 100644 +index 0000000..7fc563c +--- /dev/null ++++ b/tests/ci/reference/supercapacitor/Normalised_spectrum-1-bloc-3.dat +@@ -0,0 +1,101 @@ ++# Frequency (ppm) - Magnitude ++-347.517758 0.000000 ++-340.425560 0.000000 ++-333.333361 0.000001 ++-326.241162 0.000002 ++-319.148964 0.000003 ++-312.056765 0.000005 ++-304.964567 0.000007 ++-297.872368 0.000009 ++-290.780170 0.000011 ++-283.687971 0.000014 ++-276.595772 0.000017 ++-269.503574 0.000021 ++-262.411375 0.000025 ++-255.319177 0.000029 ++-248.226978 0.000034 ++-241.134779 0.000039 ++-234.042581 0.000045 ++-226.950368 0.000052 ++-219.858170 0.000059 ++-212.765971 0.000066 ++-205.673773 0.000074 ++-198.581574 0.000083 ++-191.489376 0.000093 ++-184.397177 0.000104 ++-177.304978 0.000116 ++-170.212780 0.000129 ++-163.120581 0.000144 ++-156.028383 0.000160 ++-148.936184 0.000177 ++-141.843985 0.000197 ++-134.751787 0.000219 ++-127.659588 0.000243 ++-120.567390 0.000271 ++-113.475184 0.000302 ++-106.382986 0.000337 ++-99.290787 0.000378 ++-92.198588 0.000425 ++-85.106390 0.000480 ++-78.014191 0.000546 ++-70.921993 0.000625 ++-63.829794 0.000721 ++-56.737592 0.000842 ++-49.645394 0.000996 ++-42.553195 0.001202 ++-35.460996 0.001489 ++-28.368796 0.001916 ++-21.276597 0.002616 ++-14.184398 0.003978 ++-7.092199 0.007765 ++0.000000 0.083062 ++7.092199 0.010117 ++14.184398 0.004566 ++21.276597 0.002878 ++28.368796 0.002062 ++35.460996 0.001583 ++42.553195 0.001267 ++49.645394 0.001044 ++56.737592 0.000878 ++63.829794 0.000750 ++70.921993 0.000648 ++78.014191 0.000565 ++85.106390 0.000496 ++92.198588 0.000439 ++99.290787 0.000390 ++106.382986 0.000347 ++113.475184 0.000310 ++120.567390 0.000278 ++127.659588 0.000250 ++134.751787 0.000225 ++141.843985 0.000202 ++148.936184 0.000182 ++156.028383 0.000164 ++163.120581 0.000148 ++170.212780 0.000133 ++177.304978 0.000119 ++184.397177 0.000107 ++191.489376 0.000096 ++198.581574 0.000086 ++205.673773 0.000077 ++212.765971 0.000068 ++219.858170 0.000060 ++226.950368 0.000053 ++234.042581 0.000047 ++241.134779 0.000041 ++248.226978 0.000035 ++255.319177 0.000031 ++262.411375 0.000026 ++269.503574 0.000022 ++276.595772 0.000018 ++283.687971 0.000015 ++290.780170 0.000012 ++297.872368 0.000010 ++304.964567 0.000007 ++312.056765 0.000005 ++319.148964 0.000004 ++326.241162 0.000002 ++333.333361 0.000001 ++340.425560 0.000001 ++347.517758 0.000000 ++354.609957 0.000000 +diff --git a/tests/ci/reference/supercapacitor/Signal_smp_1.txt b/tests/ci/reference/supercapacitor/Signal_smp_1.txt +new file mode 100644 +index 0000000..75a53de +--- /dev/null ++++ b/tests/ci/reference/supercapacitor/Signal_smp_1.txt +@@ -0,0 +1,100 @@ ++1.000000000000000000e+00 0.000000000000000000e+00 1.000000000000000000e+00 0.000000000000000000e+00 ++9.999619722366333008e-01 6.542263552546501160e-03 9.999833703041076660e-01 6.542419083416461945e-03 ++9.998517632484436035e-01 1.310103945434093475e-02 9.999375939369201660e-01 1.310223247855901718e-02 ++9.996709823608398438e-01 1.968173682689666748e-02 9.998646974563598633e-01 1.968567073345184326e-02 ++9.994212388992309570e-01 2.628194168210029602e-02 9.997667670249938965e-01 2.629110403358936310e-02 ++9.991036057472229004e-01 3.289799764752388000e-02 9.996450543403625488e-01 3.291562199592590332e-02 ++9.987195134162902832e-01 3.952641040086746216e-02 9.995014071464538574e-01 3.955644369125366211e-02 ++9.982694983482360840e-01 4.616395756602287292e-02 9.993363022804260254e-01 4.621106386184692383e-02 ++9.977547526359558105e-01 5.280784890055656433e-02 9.991512298583984375e-01 5.287734419107437134e-02 ++9.971758723258972168e-01 5.945564806461334229e-02 9.989467859268188477e-01 5.955353006720542908e-02 ++9.965336918830871582e-01 6.610525399446487427e-02 9.987238645553588867e-01 6.623814254999160767e-02 ++9.958291649818420410e-01 7.275480777025222778e-02 9.984833598136901855e-01 7.292995601892471313e-02 ++9.950624108314514160e-01 7.940272241830825806e-02 9.982254505157470703e-01 7.962799817323684692e-02 ++9.942346215248107910e-01 8.604755252599716187e-02 9.979512691497802734e-01 8.633140474557876587e-02 ++9.933459758758544922e-01 9.268801659345626831e-02 9.976609349250793457e-01 9.303949773311614990e-02 ++9.923970699310302734e-01 9.932297468185424805e-02 9.973549842834472656e-01 9.975171834230422974e-02 ++9.913883805274963379e-01 1.059513390064239502e-01 9.970338940620422363e-01 1.064675673842430115e-01 ++9.903206229209899902e-01 1.125721782445907593e-01 9.966982603073120117e-01 1.131866201758384705e-01 ++9.891940355300903320e-01 1.191845312714576721e-01 9.963482618331909180e-01 1.199084892868995667e-01 ++9.880089163780212402e-01 1.257876008749008179e-01 9.959840178489685059e-01 1.266329884529113770e-01 ++9.867660403251647949e-01 1.323805302381515503e-01 9.956062436103820801e-01 1.333596855401992798e-01 ++9.854655265808105469e-01 1.389625817537307739e-01 9.952149987220764160e-01 1.400884687900543213e-01 ++9.841078519821166992e-01 1.455330252647399902e-01 9.948105812072753906e-01 1.468190848827362061e-01 ++9.826936721801757812e-01 1.520911157131195068e-01 9.943935871124267578e-01 1.535513252019882202e-01 ++9.812228679656982422e-01 1.586361974477767944e-01 9.939636588096618652e-01 1.602850407361984253e-01 ++9.796960353851318359e-01 1.651675850152969360e-01 9.935213327407836914e-01 1.670200675725936890e-01 ++9.781137108802795410e-01 1.716846376657485962e-01 9.930669665336608887e-01 1.737562566995620728e-01 ++9.764760136604309082e-01 1.781867146492004395e-01 9.926005601882934570e-01 1.804934591054916382e-01 ++9.747833609580993652e-01 1.846731752157211304e-01 9.921223521232604980e-01 1.872315257787704468e-01 ++9.730359911918640137e-01 1.911434382200241089e-01 9.916324019432067871e-01 1.939703971147537231e-01 ++9.712345600128173828e-01 1.975968927145004272e-01 9.911312460899353027e-01 2.007098942995071411e-01 ++9.693791866302490234e-01 2.040329724550247192e-01 9.906187057495117188e-01 2.074499577283859253e-01 ++9.674702286720275879e-01 2.104510366916656494e-01 9.900950789451599121e-01 2.141903936862945557e-01 ++9.655081033706665039e-01 2.168505787849426270e-01 9.895605444908142090e-01 2.209311723709106445e-01 ++9.634930491447448730e-01 2.232310175895690918e-01 9.890151619911193848e-01 2.276722192764282227e-01 ++9.614254832267761230e-01 2.295917719602584839e-01 9.884590506553649902e-01 2.344133406877517700e-01 ++9.593057632446289062e-01 2.359323501586914062e-01 9.878925085067749023e-01 2.411545366048812866e-01 ++9.571341872215270996e-01 2.422521561384201050e-01 9.873155355453491211e-01 2.478956431150436401e-01 ++9.549112319946289062e-01 2.485506683588027954e-01 9.867283701896667480e-01 2.546365261077880859e-01 ++9.526371955871582031e-01 2.548274099826812744e-01 9.861311316490173340e-01 2.613772749900817871e-01 ++9.503122568130493164e-01 2.610818147659301758e-01 9.855237603187561035e-01 2.681176364421844482e-01 ++9.479367733001708984e-01 2.673134207725524902e-01 9.849063754081726074e-01 2.748576998710632324e-01 ++9.455112814903259277e-01 2.735216915607452393e-01 9.842792749404907227e-01 2.815972566604614258e-01 ++9.430362582206726074e-01 2.797061502933502197e-01 9.836426973342895508e-01 2.883361577987670898e-01 ++9.405118823051452637e-01 2.858662307262420654e-01 9.829965233802795410e-01 2.950744032859802246e-01 ++9.379382729530334473e-01 2.920015752315521240e-01 9.823406338691711426e-01 3.018120527267456055e-01 ++9.353161454200744629e-01 2.981116473674774170e-01 9.816755056381225586e-01 3.085488379001617432e-01 ++9.326457977294921875e-01 3.041959702968597412e-01 9.810011982917785645e-01 3.152847886085510254e-01 ++9.299275279045104980e-01 3.102540969848632812e-01 9.803177118301391602e-01 3.220198154449462891e-01 ++9.271617531776428223e-01 3.162855803966522217e-01 9.796251654624938965e-01 3.287538588047027588e-01 ++9.243486523628234863e-01 3.222899436950683594e-01 9.789234995841979980e-01 3.354868888854980469e-01 ++9.214887619018554688e-01 3.282667696475982666e-01 9.782129526138305664e-01 3.422187566757202148e-01 ++9.185824990272521973e-01 3.342156112194061279e-01 9.774936437606811523e-01 3.489494621753692627e-01 ++9.156302213668823242e-01 3.401360213756561279e-01 9.767656922340393066e-01 3.556788861751556396e-01 ++9.126321673393249512e-01 3.460276126861572266e-01 9.760289788246154785e-01 3.624070286750793457e-01 ++9.095889329910278320e-01 3.518899381160736084e-01 9.752838015556335449e-01 3.691337704658508301e-01 ++9.065006375312805176e-01 3.577225804328918457e-01 9.745301008224487305e-01 3.758592009544372559e-01 ++9.033679962158203125e-01 3.635251820087432861e-01 9.737681150436401367e-01 3.825830519199371338e-01 ++9.001910090446472168e-01 3.692972958087921143e-01 9.729976058006286621e-01 3.893054723739624023e-01 ++8.969702124595642090e-01 3.750385642051696777e-01 9.722188115119934082e-01 3.960263729095458984e-01 ++8.937060832977294922e-01 3.807485699653625488e-01 9.714319705963134766e-01 4.027455449104309082e-01 ++8.903990387916564941e-01 3.864269554615020752e-01 9.706370234489440918e-01 4.094631075859069824e-01 ++8.870493173599243164e-01 3.920733034610748291e-01 9.698339700698852539e-01 4.161789119243621826e-01 ++8.836573362350463867e-01 3.976872861385345459e-01 9.690229296684265137e-01 4.228930175304412842e-01 ++8.802235722541809082e-01 4.032685160636901855e-01 9.682040214538574219e-01 4.296052157878875732e-01 ++8.767483234405517578e-01 4.088166058063507080e-01 9.673771858215332031e-01 4.363155663013458252e-01 ++8.732321262359619141e-01 4.143313169479370117e-01 9.665426611900329590e-01 4.430240988731384277e-01 ++8.696751594543457031e-01 4.198121726512908936e-01 9.657003283500671387e-01 4.497307538986206055e-01 ++8.660780191421508789e-01 4.252589046955108643e-01 9.648503661155700684e-01 4.564353227615356445e-01 ++8.624410033226013184e-01 4.306711554527282715e-01 9.639927744865417480e-01 4.631378948688507080e-01 ++8.587646484375000000e-01 4.360486268997192383e-01 9.631277918815612793e-01 4.698384702205657959e-01 ++8.550490736961364746e-01 4.413909614086151123e-01 9.622551202774047852e-01 4.765369594097137451e-01 ++8.512949347496032715e-01 4.466978013515472412e-01 9.613750576972961426e-01 4.832333028316497803e-01 ++8.475025892257690430e-01 4.519688785076141357e-01 9.604876041412353516e-01 4.899274706840515137e-01 ++8.436723947525024414e-01 4.572039246559143066e-01 9.595929384231567383e-01 4.966195225715637207e-01 ++8.398048281669616699e-01 4.624025821685791016e-01 9.586909413337707520e-01 5.033093094825744629e-01 ++8.359001278877258301e-01 4.675645530223846436e-01 9.577816128730773926e-01 5.099968314170837402e-01 ++8.319590091705322266e-01 4.726895689964294434e-01 9.568653106689453125e-01 5.166820287704467773e-01 ++8.279815912246704102e-01 4.777773320674896240e-01 9.559417963027954102e-01 5.233650207519531250e-01 ++8.239683508872985840e-01 4.828275144100189209e-01 9.550111293792724609e-01 5.300455689430236816e-01 ++8.199198246002197266e-01 4.878399372100830078e-01 9.540735483169555664e-01 5.367238521575927734e-01 ++8.158362507820129395e-01 4.928142428398132324e-01 9.531288743019104004e-01 5.433996319770812988e-01 ++8.117182850837707520e-01 4.977502226829528809e-01 9.521774053573608398e-01 5.500729680061340332e-01 ++8.075661659240722656e-01 5.026475787162780762e-01 9.512190818786621094e-01 5.567439198493957520e-01 ++8.033801913261413574e-01 5.075060129165649414e-01 9.502536654472351074e-01 5.634123086929321289e-01 ++7.991610765457153320e-01 5.123254656791687012e-01 9.492817521095275879e-01 5.700783133506774902e-01 ++7.949090003967285156e-01 5.171054601669311523e-01 9.483029246330261230e-01 5.767418742179870605e-01 ++7.906244993209838867e-01 5.218458175659179688e-01 9.473173618316650391e-01 5.834026336669921875e-01 ++7.863080501556396484e-01 5.265464186668395996e-01 9.463252425193786621e-01 5.900609493255615234e-01 ++7.819599509239196777e-01 5.312068462371826172e-01 9.453264474868774414e-01 5.967166423797607422e-01 ++7.775805592536926270e-01 5.358270406723022461e-01 9.443210363388061523e-01 6.033697128295898438e-01 ++7.731704711914062500e-01 5.404067635536193848e-01 9.433090686798095703e-01 6.100202798843383789e-01 ++7.687300443649291992e-01 5.449456572532653809e-01 9.422906637191772461e-01 6.166680455207824707e-01 ++7.642596960067749023e-01 5.494436621665954590e-01 9.412657618522644043e-01 6.233132481575012207e-01 ++7.597597241401672363e-01 5.539005398750305176e-01 9.402343630790710449e-01 6.299558281898498535e-01 ++7.552308440208435059e-01 5.583159327507019043e-01 9.391966462135314941e-01 6.365954279899597168e-01 ++7.506732344627380371e-01 5.626898407936096191e-01 9.381525516510009766e-01 6.432324051856994629e-01 ++7.460873723030090332e-01 5.670219659805297852e-01 9.371020197868347168e-01 6.498666405677795410e-01 ++7.414736747741699219e-01 5.713121891021728516e-01 9.360453486442565918e-01 6.564982533454895020e-01 ++7.368326187133789062e-01 5.755602121353149414e-01 9.349822998046875000e-01 6.631269454956054688e-01 +diff --git a/tests/ci/reference/supercapacitor/Signal_smp_2.txt b/tests/ci/reference/supercapacitor/Signal_smp_2.txt +new file mode 100644 +index 0000000..5cdd455 +--- /dev/null ++++ b/tests/ci/reference/supercapacitor/Signal_smp_2.txt 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1.000000596046447754e+00 3.732401637535076588e-06 ++1.000000715255737305e+00 5.417329703050199896e-06 1.000000715255737305e+00 5.417325610324041918e-06 ++1.000000834465026855e+00 7.465264388883952051e-06 1.000000834465026855e+00 7.465258022421039641e-06 ++1.000000834465026855e+00 9.880822290142532438e-06 1.000000834465026855e+00 9.880814104690216482e-06 ++1.000000834465026855e+00 1.266562503587920219e-05 1.000000834465026855e+00 1.266561412194278091e-05 ++1.000000596046447754e+00 1.581741707923356444e-05 1.000000596046447754e+00 1.581740798428654671e-05 ++1.000000596046447754e+00 1.933249222929589450e-05 1.000000596046447754e+00 1.933248131535947323e-05 ++1.000000476837158203e+00 2.320507701369933784e-05 1.000000476837158203e+00 2.320506609976291656e-05 ++1.000000357627868652e+00 2.742879405559506267e-05 1.000000357627868652e+00 2.742878496064804494e-05 ++1.000000119209289551e+00 3.199623097316361964e-05 1.000000119209289551e+00 3.199622733518481255e-05 ++1.000000000000000000e+00 3.689982622745446861e-05 1.000000000000000000e+00 3.689982622745446861e-05 ++9.999997615814208984e-01 4.213153806631453335e-05 9.999997615814208984e-01 4.213154898025095463e-05 ++9.999996423721313477e-01 4.768341386807151139e-05 9.999996423721313477e-01 4.768343205796554685e-05 ++9.999992847442626953e-01 5.354734093998558819e-05 9.999992847442626953e-01 5.354738095775246620e-05 ++9.999989271163940430e-01 5.971539576421491802e-05 9.999989271163940430e-01 5.971546124783344567e-05 ++9.999986886978149414e-01 6.617964390898123384e-05 9.999986886978149414e-01 6.617973122047260404e-05 ++9.999982118606567383e-01 7.293238741112872958e-05 9.999982118606567383e-01 7.293251837836578488e-05 ++9.999978542327880859e-01 7.996602653292939067e-05 9.999978542327880859e-01 7.996620115591213107e-05 ++9.999973773956298828e-01 8.727320528123527765e-05 9.999973773956298828e-01 8.727343083592131734e-05 ++9.999968409538269043e-01 9.484668407822027802e-05 9.999968409538269043e-01 9.484698239248245955e-05 ++9.999963045120239258e-01 1.026794707286171615e-04 9.999963045120239258e-01 1.026798490784130991e-04 ++9.999957084655761719e-01 1.107647476601414382e-04 9.999957084655761719e-01 1.107652205973863602e-04 ++9.999950528144836426e-01 1.190958864754065871e-04 9.999950528144836426e-01 1.190964758279733360e-04 ++9.999943971633911133e-01 1.276664406759664416e-04 9.999943971633911133e-01 1.276671537198126316e-04 ++9.999937415122985840e-01 1.364702038699761033e-04 9.999937415122985840e-01 1.364710624329745770e-04 ++9.999928474426269531e-01 1.455011224607005715e-04 9.999928474426269531e-01 1.455021701985970140e-04 ++9.999921321868896484e-01 1.547532883705571294e-04 9.999921321868896484e-01 1.547545107314363122e-04 ++9.999911785125732422e-01 1.642210700083523989e-04 9.999911785125732422e-01 1.642225251998752356e-04 ++9.999902844429016113e-01 1.738989376462996006e-04 9.999902844429016113e-01 1.739006256684660912e-04 ++9.999893307685852051e-01 1.837814925238490105e-04 9.999893307685852051e-01 1.837834570324048400e-04 ++9.999883174896240234e-01 1.938636851264163852e-04 9.999883174896240234e-01 1.938659552251920104e-04 ++9.999873042106628418e-01 2.041403931798413396e-04 9.999873042106628418e-01 2.041429834207519889e-04 ++9.999861717224121094e-01 2.146068000001832843e-04 9.999861717224121094e-01 2.146097685908898711e-04 ++9.999849796295166016e-01 2.252582489745691419e-04 9.999849796295166016e-01 2.252616395708173513e-04 ++9.999837875366210938e-01 2.360901416977867484e-04 9.999837875366210938e-01 2.360939688514918089e-04 ++9.999825358390808105e-01 2.470981271471828222e-04 9.999825358390808105e-01 2.471024345140904188e-04 ++9.999812841415405273e-01 2.582778688520193100e-04 9.999812841415405273e-01 2.582827000878751278e-04 ++9.999798536300659180e-01 2.696253068279474974e-04 9.999798536300659180e-01 2.696307492442429066e-04 ++9.999784231185913086e-01 2.811364247463643551e-04 9.999784231185913086e-01 2.811424783430993557e-04 ++9.999769926071166992e-01 2.928073517978191376e-04 9.999769926071166992e-01 2.928140747826546431e-04 ++9.999753832817077637e-01 3.046343917958438396e-04 9.999754428863525391e-01 3.046418714802712202e-04 ++9.999738931655883789e-01 3.166138194501399994e-04 9.999739527702331543e-01 3.166220558341592550e-04 ++9.999722242355346680e-01 3.287422005087137222e-04 9.999722838401794434e-01 3.287513100076466799e-04 ++9.999705553054809570e-01 3.410161298234015703e-04 9.999706149101257324e-01 3.410261415410786867e-04 ++9.999687671661376953e-01 3.534322895575314760e-04 9.999688267707824707e-01 3.534432908054441214e-04 ++9.999670386314392090e-01 3.659875073935836554e-04 9.999670982360839844e-01 3.659995563793927431e-04 ++9.999651312828063965e-01 3.786786983255296946e-04 9.999651908874511719e-01 3.786918823607265949e-04 ++9.999632239341735840e-01 3.915028646588325500e-04 9.999632835388183594e-01 3.915172419510781765e-04 ++9.999612569808959961e-01 4.044570669066160917e-04 9.999613165855407715e-01 4.044726956635713577e-04 ++9.999592304229736328e-01 4.175385693088173866e-04 9.999592900276184082e-01 4.175555659458041191e-04 ++9.999570846557617188e-01 4.307445487938821316e-04 9.999571442604064941e-01 4.307630006223917007e-04 ++9.999549388885498047e-01 4.440724151208996773e-04 9.999549984931945801e-01 4.440924094524234533e-04 ++9.999527335166931152e-01 4.575195489451289177e-04 9.999528527259826660e-01 4.575411439873278141e-04 ++9.999505281448364258e-01 4.710834764409810305e-04 9.999506473541259766e-01 4.711067595053464174e-04 ++9.999481439590454102e-01 4.847617819905281067e-04 9.999482631683349609e-01 4.847868985962122679e-04 ++9.999457597732543945e-01 4.985521081835031509e-04 9.999458789825439453e-01 4.985791165381669998e-04 ++9.999433159828186035e-01 5.124521558173000813e-04 9.999434351921081543e-01 5.124811432324349880e-04 ++9.999407529830932617e-01 5.264596547931432724e-04 9.999408721923828125e-01 5.264907958917319775e-04 ++9.999382495880126953e-01 5.405725678429007530e-04 9.999383687973022461e-01 5.406059208326041698e-04 ++9.999355673789978027e-01 5.547886248677968979e-04 9.999356865882873535e-01 5.548243061639368534e-04 ++9.999328255653381348e-01 5.691059050150215626e-04 9.999329447746276855e-01 5.691440892405807972e-04 ++9.999301433563232422e-01 5.835223128087818623e-04 9.999303221702575684e-01 5.835629999637603760e-04 ++9.999272823333740234e-01 5.980359856039285660e-04 9.999274611473083496e-01 5.980794085189700127e-04 ++9.999244213104248047e-01 6.126449443399906158e-04 9.999246001243591309e-01 6.126912194304168224e-04 ++9.999215006828308105e-01 6.273474427871406078e-04 9.999216794967651367e-01 6.273966282606124878e-04 ++9.999184012413024902e-01 6.421416183002293110e-04 9.999185800552368164e-01 6.421939469873905182e-04 ++9.999154806137084961e-01 6.570257246494293213e-04 9.999156594276428223e-01 6.570811965502798557e-04 ++9.999122023582458496e-01 6.719979573972523212e-04 9.999124407768249512e-01 6.720568635500967503e-04 ++9.999090433120727539e-01 6.870566867291927338e-04 9.999092817306518555e-01 6.871190853416919708e-04 ++9.999058246612548828e-01 7.022004574537277222e-04 9.999060630798339844e-01 7.022664649412035942e-04 ++9.999024868011474609e-01 7.174274651333689690e-04 9.999027252197265625e-01 7.174973143264651299e-04 ++9.998990893363952637e-01 7.327361963689327240e-04 9.998993277549743652e-01 7.328100036829710007e-04 ++9.998956322669982910e-01 7.481251377612352371e-04 9.998958706855773926e-01 7.482031360268592834e-04 ++9.998921155929565430e-01 7.635927177034318447e-04 9.998924136161804199e-01 7.636749651283025742e-04 ++9.998885393142700195e-01 7.791374810039997101e-04 9.998888373374938965e-01 7.792242104187607765e-04 ++9.998849034309387207e-01 7.947582053020596504e-04 9.998852014541625977e-01 7.948495331220328808e-04 ++9.998811483383178711e-01 8.104531443677842617e-04 9.998814463615417480e-01 8.105493034236133099e-04 ++9.998773336410522461e-01 8.262211922556161880e-04 9.998776316642761230e-01 8.263223571702837944e-04 ++9.998735785484313965e-01 8.420608937740325928e-04 9.998739361763000488e-01 8.421671809628605843e-04 ++9.998695850372314453e-01 8.579709101468324661e-04 9.998699426651000977e-01 8.580826106481254101e-04 ++9.998656511306762695e-01 8.739499025978147984e-04 9.998660087585449219e-01 8.740670746192336082e-04 ++9.998615980148315430e-01 8.899967651814222336e-04 9.998619556427001953e-01 8.901196997612714767e-04 ++9.998574852943420410e-01 9.061101009137928486e-04 9.998579025268554688e-01 9.062389726750552654e-04 ++9.998533725738525391e-01 9.222886292263865471e-04 9.998537898063659668e-01 9.224236127920448780e-04 ++9.998490810394287109e-01 9.385313605889678001e-04 9.998494982719421387e-01 9.386727469973266125e-04 ++9.998447895050048828e-01 9.548368398100137711e-04 9.998452067375183105e-01 9.549847454763948917e-04 ++9.998403787612915039e-01 9.712040191516280174e-04 9.998408555984497070e-01 9.713587933219969273e-04 ++9.998359680175781250e-01 9.876318508759140968e-04 9.998364448547363281e-01 9.877935517579317093e-04 ++9.998315572738647461e-01 1.004119054414331913e-03 9.998320341110229492e-01 1.004287856630980968e-03 ++9.998269081115722656e-01 1.020664582028985023e-03 9.998274445533752441e-01 1.020840951241552830e-03 ++9.998222589492797852e-01 1.037267502397298813e-03 9.998227953910827637e-01 1.037451555021107197e-03 +diff --git a/tests/ci/reference/supercapacitor/Signal_smp_3.txt b/tests/ci/reference/supercapacitor/Signal_smp_3.txt +new file mode 100644 +index 0000000..f92189e +--- /dev/null ++++ b/tests/ci/reference/supercapacitor/Signal_smp_3.txt +@@ -0,0 +1,100 @@ ++1.000000000000000000e+00 0.000000000000000000e+00 1.000000000000000000e+00 0.000000000000000000e+00 ++9.999561905860900879e-01 7.235634140670299530e-03 9.999823570251464844e-01 7.235825061798095703e-03 ++9.998290538787841797e-01 1.446900982409715652e-02 9.999337196350097656e-01 1.447047293186187744e-02 ++9.996219873428344727e-01 2.170227654278278351e-02 9.998575448989868164e-01 2.170707285404205322e-02 ++9.993371367454528809e-01 2.893709018826484680e-02 9.997559785842895508e-01 2.894819527864456177e-02 ++9.989766478538513184e-01 3.617174550890922546e-02 9.996312856674194336e-01 3.619299083948135376e-02 ++9.985418915748596191e-01 4.340414702892303467e-02 9.994847774505615234e-01 4.344018548727035522e-02 ++9.980346560478210449e-01 5.063167214393615723e-02 9.993181824684143066e-01 5.068792030215263367e-02 ++9.974561333656311035e-01 5.785188078880310059e-02 9.991324543952941895e-01 5.793452262878417969e-02 ++9.968076944351196289e-01 6.506243348121643066e-02 9.989287853240966797e-01 6.517834216356277466e-02 ++9.960901141166687012e-01 7.226125150918960571e-02 9.987077116966247559e-01 7.241802662611007690e-02 ++9.953050017356872559e-01 7.944644242525100708e-02 9.984707236289978027e-01 7.965231686830520630e-02 ++9.944531917572021484e-01 8.661636710166931152e-02 9.982181787490844727e-01 8.688024431467056274e-02 ++9.935355186462402344e-01 9.376952797174453735e-02 9.979506731033325195e-01 9.410089999437332153e-02 ++9.925531744956970215e-01 1.009046286344528198e-01 9.976690411567687988e-01 1.013136133551597595e-01 ++9.915069341659545898e-01 1.080204993486404419e-01 9.973737597465515137e-01 1.085177883505821228e-01 ++9.903976321220397949e-01 1.151160821318626404e-01 9.970653057098388672e-01 1.157129630446434021e-01 ++9.892261624336242676e-01 1.221904382109642029e-01 9.967441558837890625e-01 1.228987127542495728e-01 ++9.879933595657348633e-01 1.292427033185958862e-01 9.964108467102050781e-01 1.300747394561767578e-01 ++9.866997599601745605e-01 1.362720876932144165e-01 9.960654973983764648e-01 1.372407823801040649e-01 ++9.853464961051940918e-01 1.432778835296630859e-01 9.957089424133300781e-01 1.443966180086135864e-01 ++9.839341044425964355e-01 1.502594053745269775e-01 9.953412413597106934e-01 1.515420675277709961e-01 ++9.824631214141845703e-01 1.572160571813583374e-01 9.949626922607421875e-01 1.586770564317703247e-01 ++9.809343814849853516e-01 1.641472131013870239e-01 9.945735335350036621e-01 1.658014357089996338e-01 ++9.793487787246704102e-01 1.710523813962936401e-01 9.941744804382324219e-01 1.729150861501693726e-01 ++9.777064919471740723e-01 1.779310107231140137e-01 9.937652349472045898e-01 1.800180524587631226e-01 ++9.760086536407470703e-01 1.847826093435287476e-01 9.933466315269470215e-01 1.871101707220077515e-01 ++9.742554426193237305e-01 1.916067451238632202e-01 9.929183125495910645e-01 1.941915303468704224e-01 ++9.724478721618652344e-01 1.984029561281204224e-01 9.924810528755187988e-01 2.012620419263839722e-01 ++9.705862402915954590e-01 2.051707804203033447e-01 9.920346140861511230e-01 2.083216905593872070e-01 ++9.686713218688964844e-01 2.119098901748657227e-01 9.915795326232910156e-01 2.153705656528472900e-01 ++9.667035937309265137e-01 2.186198234558105469e-01 9.911157488822937012e-01 2.224085777997970581e-01 ++9.646837115287780762e-01 2.253002226352691650e-01 9.906436800956726074e-01 2.294357717037200928e-01 ++9.626122713088989258e-01 2.319507747888565063e-01 9.901633858680725098e-01 2.364522367715835571e-01 ++9.604897499084472656e-01 2.385710477828979492e-01 9.896750450134277344e-01 2.434578835964202881e-01 ++9.583167433738708496e-01 2.451607584953308105e-01 9.891788363456726074e-01 2.504528462886810303e-01 ++9.560937285423278809e-01 2.517195641994476318e-01 9.886748194694519043e-01 2.574371099472045898e-01 ++9.538212418556213379e-01 2.582471370697021484e-01 9.881632328033447266e-01 2.644107937812805176e-01 ++9.514999389648437500e-01 2.647431790828704834e-01 9.876441955566406250e-01 2.713738083839416504e-01 ++9.491302967071533203e-01 2.712073922157287598e-01 9.871178865432739258e-01 2.783262729644775391e-01 ++9.467127919197082520e-01 2.776394486427307129e-01 9.865843653678894043e-01 2.852681875228881836e-01 ++9.442479610443115234e-01 2.840391099452972412e-01 9.860438108444213867e-01 2.921996116638183594e-01 ++9.417363405227661133e-01 2.904061377048492432e-01 9.854963421821594238e-01 2.991207242012023926e-01 ++9.391783475875854492e-01 2.967401444911956787e-01 9.849419593811035156e-01 3.060313761234283447e-01 ++9.365745782852172852e-01 3.030408918857574463e-01 9.843809008598327637e-01 3.129316270351409912e-01 ++9.339255094528198242e-01 3.093082308769226074e-01 9.838132262229919434e-01 3.198217153549194336e-01 ++9.312316179275512695e-01 3.155418336391448975e-01 9.832389950752258301e-01 3.267015218734741211e-01 ++9.284933805465698242e-01 3.217414319515228271e-01 9.826583862304687500e-01 3.335711359977722168e-01 ++9.257112741470336914e-01 3.279068470001220703e-01 9.820713996887207031e-01 3.404307067394256592e-01 ++9.228857159614562988e-01 3.340377509593963623e-01 9.814780950546264648e-01 3.472800850868225098e-01 ++9.200172424316406250e-01 3.401340246200561523e-01 9.808786511421203613e-01 3.541195094585418701e-01 ++9.171063899993896484e-01 3.461953997611999512e-01 9.802731275558471680e-01 3.609489500522613525e-01 ++9.141536355018615723e-01 3.522216677665710449e-01 9.796616435050964355e-01 3.677684366703033447e-01 ++9.111592769622802734e-01 3.582125604152679443e-01 9.790441393852233887e-01 3.745780587196350098e-01 ++9.081240296363830566e-01 3.641678988933563232e-01 9.784209132194519043e-01 3.813778162002563477e-01 ++9.050480723381042480e-01 3.700875639915466309e-01 9.777917861938476562e-01 3.881678283214569092e-01 ++9.019320607185363770e-01 3.759712576866149902e-01 9.771569967269897461e-01 3.949481546878814697e-01 ++8.987763524055480957e-01 3.818188011646270752e-01 9.765165448188781738e-01 4.017187952995300293e-01 ++8.955815434455871582e-01 3.876299858093261719e-01 9.758705496788024902e-01 4.084796905517578125e-01 ++8.923478126525878906e-01 3.934046626091003418e-01 9.752188920974731445e-01 4.152311384677886963e-01 ++8.890756964683532715e-01 3.991426825523376465e-01 9.745616912841796875e-01 4.219730496406555176e-01 ++8.857658505439758301e-01 4.048437774181365967e-01 9.738991856575012207e-01 4.287053942680358887e-01 ++8.824184536933898926e-01 4.105077981948852539e-01 9.732311964035034180e-01 4.354284107685089111e-01 ++8.790341615676879883e-01 4.161346554756164551e-01 9.725580215454101562e-01 4.421420097351074219e-01 ++8.756132125854492188e-01 4.217240512371063232e-01 9.718794822692871094e-01 4.488461911678314209e-01 ++8.721561431884765625e-01 4.272758662700653076e-01 9.711956977844238281e-01 4.555411338806152344e-01 ++8.686634302139282227e-01 4.327899515628814697e-01 9.705067276954650879e-01 4.622266888618469238e-01 ++8.651353716850280762e-01 4.382662475109100342e-01 9.698126316070556641e-01 4.689032733440399170e-01 ++8.615724444389343262e-01 4.437044262886047363e-01 9.691133499145507812e-01 4.755704998970031738e-01 ++8.579751253128051758e-01 4.491044282913208008e-01 9.684090614318847656e-01 4.822287559509277344e-01 ++8.543437719345092773e-01 4.544661045074462891e-01 9.676997065544128418e-01 4.888778924942016602e-01 ++8.506788611412048340e-01 4.597892761230468750e-01 9.669853448867797852e-01 4.955178797245025635e-01 ++8.469809293746948242e-01 4.650738239288330078e-01 9.662662148475646973e-01 5.021489262580871582e-01 ++8.432500362396240234e-01 4.703196585178375244e-01 9.655418992042541504e-01 5.087710618972778320e-01 ++8.394868969917297363e-01 4.755266010761260986e-01 9.648128151893615723e-01 5.153843164443969727e-01 ++8.356918692588806152e-01 4.806944727897644043e-01 9.640788435935974121e-01 5.219886302947998047e-01 ++8.318653702735900879e-01 4.858231842517852783e-01 9.633401036262512207e-01 5.285841226577758789e-01 ++8.280076980590820312e-01 4.909127056598663330e-01 9.625965356826782227e-01 5.351709127426147461e-01 ++8.241195678710937500e-01 4.959627687931060791e-01 9.618482589721679688e-01 5.417488217353820801e-01 ++8.202009797096252441e-01 5.009733438491821289e-01 9.610952138900756836e-01 5.483180880546569824e-01 ++8.162525296211242676e-01 5.059442520141601562e-01 9.603373408317565918e-01 5.548785924911499023e-01 ++8.122746348381042480e-01 5.108754634857177734e-01 9.595748186111450195e-01 5.614305734634399414e-01 ++8.082677721977233887e-01 5.157667994499206543e-01 9.588076472282409668e-01 5.679739117622375488e-01 ++8.042322397232055664e-01 5.206181406974792480e-01 9.580358862876892090e-01 5.745086073875427246e-01 ++8.001683950424194336e-01 5.254294872283935547e-01 9.572594165802001953e-01 5.810349583625793457e-01 ++7.960767745971679688e-01 5.302007198333740234e-01 9.564784169197082520e-01 5.875527262687683105e-01 ++7.919576764106750488e-01 5.349316596984863281e-01 9.556928873062133789e-01 5.940620303153991699e-01 ++7.878115773200988770e-01 5.396222472190856934e-01 9.549027681350708008e-01 6.005629897117614746e-01 ++7.836387753486633301e-01 5.442723631858825684e-01 9.541079998016357422e-01 6.070554852485656738e-01 ++7.794397473335266113e-01 5.488818883895874023e-01 9.533087611198425293e-01 6.135395765304565430e-01 ++7.752148509025573730e-01 5.534509420394897461e-01 9.525051116943359375e-01 6.200154423713684082e-01 ++7.709645032882690430e-01 5.579792857170104980e-01 9.516969919204711914e-01 6.264830231666564941e-01 ++7.666891217231750488e-01 5.624667406082153320e-01 9.508843421936035156e-01 6.329423189163208008e-01 ++7.623888850212097168e-01 5.669134855270385742e-01 9.500672221183776855e-01 6.393935084342956543e-01 ++7.580645084381103516e-01 5.713191628456115723e-01 9.492456912994384766e-01 6.458362340927124023e-01 ++7.537161111831665039e-01 5.756840109825134277e-01 9.484197497367858887e-01 6.522710919380187988e-01 ++7.493441700935363770e-01 5.800077319145202637e-01 9.475893974304199219e-01 6.586978435516357422e-01 ++7.449491024017333984e-01 5.842903256416320801e-01 9.467546343803405762e-01 6.651164889335632324e-01 ++7.405313253402709961e-01 5.885316133499145508e-01 9.459154605865478516e-01 6.715269088745117188e-01 ++7.360911965370178223e-01 5.927318930625915527e-01 9.450721144676208496e-01 6.779294610023498535e-01 +diff --git a/tests/ci/reference/supercapacitor/density_1.txt b/tests/ci/reference/supercapacitor/density_1.txt +new file mode 100644 +index 0000000..0831047 +--- /dev/null ++++ b/tests/ci/reference/supercapacitor/density_1.txt +@@ -0,0 +1,100 @@ ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 ++5.483790040016174316e-01 +diff --git a/tests/ci/reference/supercapacitor/density_2.txt b/tests/ci/reference/supercapacitor/density_2.txt +new file mode 100644 +index 0000000..020da86 +--- /dev/null ++++ b/tests/ci/reference/supercapacitor/density_2.txt +@@ -0,0 +1,100 @@ ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 ++6.400016021728515625e+01 +diff --git a/tests/ci/reference/supercapacitor/density_3.txt b/tests/ci/reference/supercapacitor/density_3.txt +new file mode 100644 +index 0000000..2d29b46 +--- /dev/null ++++ b/tests/ci/reference/supercapacitor/density_3.txt +@@ -0,0 +1,100 @@ ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 ++4.353579878807067871e-01 +diff --git a/tests/ci/reference/supercapacitor/time_dep_Diffusion_coeff-D_over_D0_1.txt b/tests/ci/reference/supercapacitor/time_dep_Diffusion_coeff-D_over_D0_1.txt +new file mode 100644 +index 0000000..3016762 +--- /dev/null ++++ b/tests/ci/reference/supercapacitor/time_dep_Diffusion_coeff-D_over_D0_1.txt +@@ -0,0 +1,100 @@ ++1.834166049957275391e-01 ++1.721562147140502930e-01 ++1.657986938953399658e-01 ++1.616198271512985229e-01 ++1.587369441986083984e-01 ++1.566356569528579712e-01 ++1.550566107034683228e-01 ++1.538319736719131470e-01 ++1.528646200895309448e-01 ++1.520861983299255371e-01 ++1.514529287815093994e-01 ++1.509318798780441284e-01 ++1.505002528429031372e-01 ++1.501401662826538086e-01 ++1.498384326696395874e-01 ++1.495844870805740356e-01 ++1.493701636791229248e-01 ++1.491888612508773804e-01 ++1.490352898836135864e-01 ++1.489051133394241333e-01 ++1.487948298454284668e-01 ++1.487015038728713989e-01 ++1.486227214336395264e-01 ++1.485564559698104858e-01 ++1.485010385513305664e-01 ++1.484550386667251587e-01 ++1.484172046184539795e-01 ++1.483865529298782349e-01 ++1.483621895313262939e-01 ++1.483433693647384644e-01 ++1.483294367790222168e-01 ++1.483198553323745728e-01 ++1.483141481876373291e-01 ++1.483118534088134766e-01 ++1.483126431703567505e-01 ++1.483161896467208862e-01 ++1.483222097158432007e-01 ++1.483304798603057861e-01 ++1.483407616615295410e-01 ++1.483528763055801392e-01 ++1.483666449785232544e-01 ++1.483819335699081421e-01 ++1.483986228704452515e-01 ++1.484165638685226440e-01 ++1.484356820583343506e-01 ++1.484558731317520142e-01 ++1.484770476818084717e-01 ++1.484991461038589478e-01 ++1.485220938920974731e-01 ++1.485458314418792725e-01 ++1.485703140497207642e-01 ++1.485954821109771729e-01 ++1.486213058233261108e-01 ++1.486477255821228027e-01 ++1.486747264862060547e-01 ++1.487022638320922852e-01 ++1.487303078174591064e-01 ++1.487588435411453247e-01 ++1.487878412008285522e-01 ++1.488172709941864014e-01 ++1.488471329212188721e-01 ++1.488773822784423828e-01 ++1.489080041646957397e-01 ++1.489389985799789429e-01 ++1.489703506231307983e-01 ++1.490020304918289185e-01 ++1.490340530872344971e-01 ++1.490663886070251465e-01 ++1.490990221500396729e-01 ++1.491319537162780762e-01 ++1.491651535034179688e-01 ++1.491986662149429321e-01 ++1.492324322462081909e-01 ++1.492664366960525513e-01 ++1.493007093667984009e-01 ++1.493352502584457397e-01 ++1.493700146675109863e-01 ++1.494050174951553345e-01 ++1.494402587413787842e-01 ++1.494757086038589478e-01 ++1.495113968849182129e-01 ++1.495472788810729980e-01 ++1.495833694934844971e-01 ++1.496196836233139038e-01 ++1.496562063694000244e-01 ++1.496929079294204712e-01 ++1.497298181056976318e-01 ++1.497669070959091187e-01 ++1.498041898012161255e-01 ++1.498416364192962646e-01 ++1.498792916536331177e-01 ++1.499171108007431030e-01 ++1.499550938606262207e-01 ++1.499932706356048584e-01 ++1.500315815210342407e-01 ++1.500700861215591431e-01 ++1.501087546348571777e-01 ++1.501475721597671509e-01 ++1.501865386962890625e-01 ++1.502256840467453003e-01 +diff --git a/tests/ci/reference/supercapacitor/time_dep_Diffusion_coeff-D_over_D0_2.txt b/tests/ci/reference/supercapacitor/time_dep_Diffusion_coeff-D_over_D0_2.txt +new file mode 100644 +index 0000000..f491d32 +--- /dev/null ++++ b/tests/ci/reference/supercapacitor/time_dep_Diffusion_coeff-D_over_D0_2.txt +@@ -0,0 +1,100 @@ ++1.000000119209289551e+00 ++1.000000119209289551e+00 ++1.000000119209289551e+00 ++1.000000119209289551e+00 ++1.000000119209289551e+00 ++1.000000119209289551e+00 ++1.000000119209289551e+00 ++1.000000119209289551e+00 ++1.000000119209289551e+00 ++1.000000119209289551e+00 ++1.000000119209289551e+00 ++1.000000119209289551e+00 ++1.000000119209289551e+00 ++1.000000119209289551e+00 ++1.000000119209289551e+00 ++1.000000119209289551e+00 ++1.000000119209289551e+00 ++1.000000119209289551e+00 ++1.000000119209289551e+00 ++1.000000119209289551e+00 ++1.000000119209289551e+00 ++1.000000119209289551e+00 ++1.000000119209289551e+00 ++1.000000119209289551e+00 ++1.000000119209289551e+00 ++1.000000119209289551e+00 ++1.000000119209289551e+00 ++1.000000119209289551e+00 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a/tests/ci/reference/supercapacitor/time_dep_Diffusion_coeff-D_over_D0_3.txt b/tests/ci/reference/supercapacitor/time_dep_Diffusion_coeff-D_over_D0_3.txt +new file mode 100644 +index 0000000..811b29e +--- /dev/null ++++ b/tests/ci/reference/supercapacitor/time_dep_Diffusion_coeff-D_over_D0_3.txt +@@ -0,0 +1,100 @@ ++2.132872492074966431e-01 ++1.980238258838653564e-01 ++1.893501430749893188e-01 ++1.837284117937088013e-01 ++1.799674779176712036e-01 ++1.773415356874465942e-01 ++1.754740923643112183e-01 ++1.741066873073577881e-01 ++1.730880737304687500e-01 ++1.723101586103439331e-01 ++1.717054098844528198e-01 ++1.712243854999542236e-01 ++1.708346158266067505e-01 ++1.705119162797927856e-01 ++1.702397763729095459e-01 ++1.700056642293930054e-01 ++1.698007583618164062e-01 ++1.696182787418365479e-01 ++1.694532334804534912e-01 ++1.693017780780792236e-01 ++1.691610813140869141e-01 ++1.690288484096527100e-01 ++1.689033657312393188e-01 ++1.687832474708557129e-01 ++1.686674207448959351e-01 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a/tests/ci/reference/supercapacitor/vacf_3.txt b/tests/ci/reference/supercapacitor/vacf_3.txt +new file mode 100644 +index 0000000..1d1f9fd +--- /dev/null ++++ b/tests/ci/reference/supercapacitor/vacf_3.txt +@@ -0,0 +1,100 @@ ++3.714252800000000000e+09 ++-1.329010080000000000e+08 ++-7.552324800000000000e+07 ++-4.894936400000000000e+07 ++-3.274690800000000000e+07 ++-2.286456400000000000e+07 ++-1.626017400000000000e+07 ++-1.190625400000000000e+07 ++-8.869158000000000000e+06 ++-6.773354000000000000e+06 ++-5.265543500000000000e+06 ++-4.188475750000000000e+06 ++-3.393755750000000000e+06 ++-2.809794000000000000e+06 ++-2.369597500000000000e+06 ++-2.038414125000000000e+06 ++-1.784186125000000000e+06 ++-1.589123750000000000e+06 ++-1.437096500000000000e+06 ++-1.318578000000000000e+06 ++-1.225082500000000000e+06 ++-1.151307375000000000e+06 ++-1.092606375000000000e+06 ++-1.045926250000000000e+06 ++-1.008629125000000000e+06 ++-9.789025000000000000e+05 ++-9.551983750000000000e+05 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++-1.147316875000000000e+06 ++-1.150863000000000000e+06 ++-1.154273750000000000e+06 ++-1.157551250000000000e+06 ++-1.160697875000000000e+06 ++-1.163716000000000000e+06 ++-1.166607750000000000e+06 ++-1.169375500000000000e+06 ++-1.172021500000000000e+06 +diff --git a/tests/ci/update_reference.sh b/tests/ci/update_reference.sh +new file mode 100755 +index 0000000..5d776d4 +--- /dev/null ++++ b/tests/ci/update_reference.sh +@@ -0,0 +1,36 @@ ++#!/usr/bin/env bash ++# Regenerate the reference results used by the CI regression tests. ++# Run this only when a change in the results is intended (e.g. a bug fix or a ++# change of model), then review and commit tests/ci/reference/. ++# ++# Usage: tests/ci/update_reference.sh [python_executable] ++set -euo pipefail ++ ++PY="${1:-python3}" ++REPO="$(cd "$(dirname "$0")/../.." && pwd)" ++TMP="$(mktemp -d)" ++trap 'rm -rf "$TMP"' EXIT ++ ++for case in bulk supercapacitor; do ++ run="$TMP/$case" ++ mkdir -p "$run" ++ cp "$REPO/tests/ci/$case/lattice_gas.inpt" "$run/" ++ if [ "$case" = "supercapacitor" ]; then ++ cp "$REPO/examples/short-test/psd.txt" \ ++ "$REPO/examples/short-test/pore_dens_freq_2neg.txt" "$run/" ++ fi ++ (cd "$run" && "$PY" "$REPO/LPC3D.py" -i lattice_gas.inpt > log.lpc3d) ++ ++ ref="$REPO/tests/ci/reference/$case" ++ rm -rf "$ref" ++ mkdir -p "$ref" ++ # All numerical outputs except the inputs, logs and memory report ++ for f in "$run"/*.txt "$run"/*.dat; do ++ name="$(basename "$f")" ++ case "$name" in ++ psd.txt|pore_dens_freq_2neg.txt|memory_usage.txt) continue ;; ++ esac ++ cp "$f" "$ref/" ++ done ++ echo "Updated $ref ($(ls "$ref" | wc -l) files)" ++done diff --git a/tests/ci/compare_reference.py b/tests/ci/compare_reference.py new file mode 100644 index 0000000..8815d2a --- /dev/null +++ b/tests/ci/compare_reference.py @@ -0,0 +1,69 @@ +"""Regression test: compare an LPC3D run with stored reference results. + +Every reference file in must exist in +with the same shape, and its values must agree within a tolerance: + + |run - ref| <= ATOL_FACTOR * max|ref| + RTOL * |ref| + +LPC3D fixes its random seed, so results are bit-for-bit identical from run +to run and independent of the number of threads. Between different +installations (Python/NumPy versions, CPU types) only rounding-level +differences are expected (about 1e-10 relative in our tests), so the +tolerance below is tight and any change in the physics will be caught. + +Usage: python3 compare_reference.py +""" +import sys +from pathlib import Path + +import numpy as np + +RTOL = 1e-5 +ATOL_FACTOR = 1e-6 + + +def main(): + run_dir = Path(sys.argv[1]) + ref_dir = Path(sys.argv[2]) + ref_files = sorted(p for p in ref_dir.iterdir() if p.is_file()) + if not ref_files: + print(f"No reference files found in {ref_dir}") + sys.exit(1) + + errors = [] + for ref_path in ref_files: + run_path = run_dir / ref_path.name + if not run_path.is_file(): + errors.append(f"{ref_path.name}: missing from the run") + continue + ref = np.loadtxt(ref_path, ndmin=1) + new = np.loadtxt(run_path, ndmin=1) + if new.shape != ref.shape: + errors.append(f"{ref_path.name}: shape {new.shape}, expected {ref.shape}") + continue + scale = np.max(np.abs(ref)) if ref.size else 0.0 + atol = ATOL_FACTOR * scale + diff = np.abs(new - ref) + bad = ~(diff <= atol + RTOL * np.abs(ref)) + if np.any(bad): + i = np.unravel_index(np.argmax(np.where(bad, diff, -1)), ref.shape) + errors.append( + f"{ref_path.name}: {int(bad.sum())} value(s) outside tolerance, " + f"largest at index {tuple(int(k) for k in i)}: " + f"got {new[i]:.10g}, reference {ref[i]:.10g}" + ) + + if errors: + print(f"Regression test FAILED against {ref_dir}:") + for e in errors: + print(" -", e) + print( + "If this change in the results is intended, regenerate the " + "references with tests/ci/update_reference.sh and commit them." + ) + sys.exit(1) + print(f"Regression test passed: {len(ref_files)} file(s) match {ref_dir}") + + +if __name__ == "__main__": + main() diff --git a/tests/ci/reference/bulk/Diffusion_coeff_x_1.txt b/tests/ci/reference/bulk/Diffusion_coeff_x_1.txt new file mode 100644 index 0000000..2182e12 --- /dev/null +++ b/tests/ci/reference/bulk/Diffusion_coeff_x_1.txt @@ -0,0 +1,6 @@ +3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 +3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 +3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 +3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 +3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 +3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 3.555563750000000000e+05 diff --git a/tests/ci/reference/bulk/Diffusion_coeff_y_1.txt b/tests/ci/reference/bulk/Diffusion_coeff_y_1.txt new file mode 100644 index 0000000..a1d09b7 --- /dev/null +++ b/tests/ci/reference/bulk/Diffusion_coeff_y_1.txt @@ -0,0 +1,6 @@ +3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 +3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 +3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 +3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 +3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 +3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 diff --git a/tests/ci/reference/bulk/Diffusion_coeff_z_1.txt b/tests/ci/reference/bulk/Diffusion_coeff_z_1.txt new file mode 100644 index 0000000..a1d09b7 --- /dev/null +++ b/tests/ci/reference/bulk/Diffusion_coeff_z_1.txt @@ -0,0 +1,6 @@ +3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 +3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 +3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 +3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 +3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 +3.555564687500000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 3.555564375000000000e+05 diff --git a/tests/ci/reference/bulk/FT_signal-1-bloc-1.dat b/tests/ci/reference/bulk/FT_signal-1-bloc-1.dat new file mode 100644 index 0000000..48febf3 --- /dev/null +++ b/tests/ci/reference/bulk/FT_signal-1-bloc-1.dat @@ -0,0 +1,101 @@ +# Frequency - Magnitude - Phase - Real part - Imaginary part +-98000.0078125 5.19121474602846e-08 -3.0838900872054813 -5.182574845297083e-06 -2.993802135700461e-07 +-96000.0078125 6.940990416272192e-08 3.0526857893900106 -6.913576193050112e-06 6.16289040688807e-07 +-94000.0078125 5.671257280725463e-08 -3.0779888487703073 -5.6597897706044e-06 -3.6047038261605766e-07 +-92000.0078125 5.422886239197196e-08 -2.94874449968896 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a/tests/ci/reference/supercapacitor/density_2.txt b/tests/ci/reference/supercapacitor/density_2.txt new file mode 100644 index 0000000..020da86 --- /dev/null +++ b/tests/ci/reference/supercapacitor/density_2.txt @@ -0,0 +1,100 @@ +6.400016021728515625e+01 +6.400016021728515625e+01 +6.400016021728515625e+01 +6.400016021728515625e+01 +6.400016021728515625e+01 +6.400016021728515625e+01 +6.400016021728515625e+01 +6.400016021728515625e+01 +6.400016021728515625e+01 +6.400016021728515625e+01 +6.400016021728515625e+01 +6.400016021728515625e+01 +6.400016021728515625e+01 +6.400016021728515625e+01 +6.400016021728515625e+01 +6.400016021728515625e+01 +6.400016021728515625e+01 +6.400016021728515625e+01 +6.400016021728515625e+01 +6.400016021728515625e+01 +6.400016021728515625e+01 +6.400016021728515625e+01 +6.400016021728515625e+01 +6.400016021728515625e+01 +6.400016021728515625e+01 +6.400016021728515625e+01 +6.400016021728515625e+01 +6.400016021728515625e+01 +6.400016021728515625e+01 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change in the results is intended (e.g. a bug fix or a +# change of model), then review and commit tests/ci/reference/. +# +# Usage: tests/ci/update_reference.sh [python_executable] +set -euo pipefail + +PY="${1:-python3}" +REPO="$(cd "$(dirname "$0")/../.." && pwd)" +TMP="$(mktemp -d)" +trap 'rm -rf "$TMP"' EXIT + +for case in bulk supercapacitor; do + run="$TMP/$case" + mkdir -p "$run" + cp "$REPO/tests/ci/$case/lattice_gas.inpt" "$run/" + if [ "$case" = "supercapacitor" ]; then + cp "$REPO/examples/short-test/psd.txt" \ + "$REPO/examples/short-test/pore_dens_freq_2neg.txt" "$run/" + fi + (cd "$run" && "$PY" "$REPO/LPC3D.py" -i lattice_gas.inpt > log.lpc3d) + + ref="$REPO/tests/ci/reference/$case" + rm -rf "$ref" + mkdir -p "$ref" + # All numerical outputs except the inputs, logs and memory report + for f in "$run"/*.txt "$run"/*.dat; do + name="$(basename "$f")" + case "$name" in + psd.txt|pore_dens_freq_2neg.txt|memory_usage.txt) continue ;; + esac + cp "$f" "$ref/" + done + echo "Updated $ref ($(ls "$ref" | wc -l) files)" +done From 177f7870438f3bec93a2b9a52fd3d6c45aebf6e2 Mon Sep 17 00:00:00 2001 From: Mathieu Salanne Date: Thu, 22 Oct 2026 22:42:22 +0800 Subject: [PATCH 2/2] Regression tests: float32-level tolerance, skip FT phase column --- tests/ci/compare_reference.py | 23 +++++++++++++++++++---- 1 file changed, 19 insertions(+), 4 deletions(-) diff --git a/tests/ci/compare_reference.py b/tests/ci/compare_reference.py index 8815d2a..ae36bf9 100644 --- a/tests/ci/compare_reference.py +++ b/tests/ci/compare_reference.py @@ -7,9 +7,15 @@ LPC3D fixes its random seed, so results are bit-for-bit identical from run to run and independent of the number of threads. Between different -installations (Python/NumPy versions, CPU types) only rounding-level -differences are expected (about 1e-10 relative in our tests), so the -tolerance below is tight and any change in the physics will be caught. +installations (Python/NumPy versions, CPU types) single-precision (float32) +rounding differences remain: up to about 2e-5 relative on the NMR signal +in our tests. RTOL leaves a margin above that while still catching +physical changes (a 1 K change in temperature changes the diffusion +coefficients by about 4e-4 relative). + +The phase column of the FT_signal files is not compared: where the +spectrum magnitude is essentially zero, the phase is the angle of rounding +noise and can take any value between -pi and pi. Usage: python3 compare_reference.py """ @@ -18,9 +24,14 @@ import numpy as np -RTOL = 1e-5 +RTOL = 1e-4 ATOL_FACTOR = 1e-6 +# Columns not compared, by file name prefix (0-based column indices) +SKIP_COLUMNS = { + "FT_signal-": [2], # frequency, magnitude, PHASE, Re(FT), Im(FT) +} + def main(): run_dir = Path(sys.argv[1]) @@ -41,6 +52,10 @@ def main(): if new.shape != ref.shape: errors.append(f"{ref_path.name}: shape {new.shape}, expected {ref.shape}") continue + for prefix, cols in SKIP_COLUMNS.items(): + if ref_path.name.startswith(prefix) and ref.ndim == 2: + keep = [c for c in range(ref.shape[1]) if c not in cols] + ref, new = ref[:, keep], new[:, keep] scale = np.max(np.abs(ref)) if ref.size else 0.0 atol = ATOL_FACTOR * scale diff = np.abs(new - ref)