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Expand BPX GitHub file tests to cover all fields with warnings for mapping gaps #2

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eed7355
Initial plan
Copilot Feb 27, 2026
099731f
Fix CLI args, add BPX example files, tests and validation utility script
Copilot Feb 27, 2026
fa59afd
Expand test_bpx_github_files: test all fields, warn on unmapped/misma…
Copilot Feb 28, 2026
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75 changes: 75 additions & 0 deletions assets/lfp_18650_cell_BPX.json
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{
"Header": {
"BPX": "0.1.0",
"Title": "Parameterisation example of an LFP|graphite 2 Ah cylindrical 18650 cell.",
"Description": "LFP|graphite 2 Ah cylindrical 18650 cell. Parameterisation by About:Energy Limited (aboutenergy.io), December 2022, based on cell cycling data, and electrode data gathered after cell teardown. Electrolyte properties from Nyman et al. 2008 (doi:10.1016/j.electacta.2008.04.023). Negative electrode entropic coefficient data are from O'Regan et al. 2022 (doi:10.1016/j.electacta.2022.140700). Positive electrode entropic coefficient data are from Gerver and Meyers 2011 (doi:10.1149/1.3591799). Other thermal properties are estimated.",
"Model": "DFN"
},
"Parameterisation": {
"Cell": {
"Ambient temperature [K]": 298.15,
"Initial temperature [K]": 298.15,
"Reference temperature [K]": 298.15,
"Lower voltage cut-off [V]": 2.0,
"Upper voltage cut-off [V]": 3.65,
"Nominal cell capacity [A.h]": 2,
"Specific heat capacity [J.K-1.kg-1]": 999,
"Thermal conductivity [W.m-1.K-1]": 1.89,
"Density [kg.m-3]": 1940,
"Electrode area [m2]": 0.08959998,
"Number of electrode pairs connected in parallel to make a cell": 1,
"External surface area [m2]": 0.00431,
"Volume [m3]": 1.7e-05
},
"Electrolyte": {
"Initial concentration [mol.m-3]": 1000,
"Cation transference number": 0.259,
"Conductivity [S.m-1]": "0.1297 * (x / 1000) ** 3 - 2.51 * (x / 1000) ** 1.5 + 3.329 * (x / 1000)",
"Diffusivity [m2.s-1]": "8.794e-11 * (x / 1000) ** 2 - 3.972e-10 * (x / 1000) + 4.862e-10",
"Conductivity activation energy [J.mol-1]": 17100,
"Diffusivity activation energy [J.mol-1]": 17100
},
"Negative electrode": {
"Particle radius [m]": 4.8e-06,
"Thickness [m]": 4.44e-05,
"Diffusivity [m2.s-1]": 9.6e-15,
"OCP [V]": "5.29210878e+01 * exp(-1.72699386e+02 * x) - 1.17963399e+03 + 1.20956356e+03 * tanh(6.72033948e+01 * (x + 2.44746396e-02)) + 4.52430314e-02 * tanh(-1.47542326e+01 * (x - 1.62746053e-01)) + 2.01855800e+01 * tanh(-2.46666302e+01 * (x - 1.12986136e+00)) + 2.01708039e-02 * tanh(-1.19900231e+01 * (x - 5.49773440e-01)) + 4.99616805e+01 * tanh(-6.11370883e+01 * (x + 4.69382558e-03))",
"Entropic change coefficient [V.K-1]": "(-0.1112 * x + 0.02914 + 0.3561 * exp(-((x - 0.08309) ** 2) / 0.004616)) / 1000",
"Conductivity [S.m-1]": 7.46,
"Surface area per unit volume [m-1]": 473004,
"Porosity": 0.20666,
"Transport efficiency": 0.09395,
"Reaction rate constant [mol.m-2.s-1]": 6.872e-06,
"Minimum stoichiometry": 0.0016261,
"Maximum stoichiometry": 0.82258,
"Maximum concentration [mol.m-3]": 31400,
"Diffusivity activation energy [J.mol-1]": 30000,
"Reaction rate constant activation energy [J.mol-1]": 55000
},
"Positive electrode": {
"Particle radius [m]": 5e-07,
"Thickness [m]": 6.43e-05,
"Diffusivity [m2.s-1]": 6.873e-17,
"OCP [V]": "3.41285712e+00 - 1.49721852e-02 * x + 3.54866018e+14 * exp(-3.95729493e+02 * x) - 1.45998465e+00 * exp(-1.10108622e+02 * (1 - x))",
"Entropic change coefficient [V.K-1]": {
"x": [0, 0.05, 0.1, 0.15, 0.2, 0.25, 0.3, 0.35, 0.4, 0.45, 0.5, 0.55, 0.6, 0.65, 0.7, 0.75, 0.8, 0.85, 0.9, 0.95, 1],
"y": [0.0001, 4.7145e-05, 3.7666e-05, 2.0299e-05, 5.9833e-06, -4.6859e-06, -1.3966e-05, -2.3528e-05, -3.3593e-05, -4.3433e-05, -5.2311e-05, -6.0211e-05, -6.8006e-05, -7.6939e-05, -8.7641e-05, -9.913e-05, -0.00010855, -0.00011266, -0.00011238, -0.00010921, -0.00022539]
},
"Conductivity [S.m-1]": 0.80,
"Surface area per unit volume [m-1]": 4418460,
"Porosity": 0.20359,
"Transport efficiency": 0.09186,
"Reaction rate constant [mol.m-2.s-1]": 9.736e-07,
"Minimum stoichiometry": 0.0875,
"Maximum stoichiometry": 0.95038,
"Maximum concentration [mol.m-3]": 21200,
"Diffusivity activation energy [J.mol-1]": 80000,
"Reaction rate constant activation energy [J.mol-1]": 35000
},
"Separator": {
"Thickness [m]": 2e-05,
"Porosity": 0.47,
"Transport efficiency": 0.3222
}
}
}
86 changes: 86 additions & 0 deletions assets/nmc_pouch_cell_BPX.json
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{
"Header": {
"BPX": "0.1.0",
"Title": "Parameterisation example of an NMC111|graphite 12.5 Ah pouch cell",
"Description": "NMC111|graphite 12.5 Ah pouch cell. Parameterisation by About:Energy Limited (aboutenergy.io), December 2022, based on cell cycling data, and electrode data gathered after cell teardown. Electrolyte properties from Nyman et al. 2008 (doi:10.1016/j.electacta.2008.04.023). Negative electrode entropic coefficient data are from O'Regan et al. 2022 (doi:10.1016/j.electacta.2022.140700). Positive electrode entropic coefficient data are from Viswanathan et al. 2010 (doi:10.1016/j.jpowsour.2009.11.103). Other thermal properties are estimated.",
"Model": "DFN"
},
"Parameterisation": {
"Cell": {
"Ambient temperature [K]": 298.15,
"Initial temperature [K]": 298.15,
"Reference temperature [K]": 298.15,
"Lower voltage cut-off [V]": 2.7,
"Upper voltage cut-off [V]": 4.2,
"Nominal cell capacity [A.h]": 12.5,
"Specific heat capacity [J.K-1.kg-1]": 913,
"Thermal conductivity [W.m-1.K-1]": 2.04,
"Density [kg.m-3]": 1847,
"Electrode area [m2]": 0.016808,
"Number of electrode pairs connected in parallel to make a cell": 34,
"External surface area [m2]": 0.0379,
"Volume [m3]": 0.000128
},
"Electrolyte": {
"Initial concentration [mol.m-3]": 1000,
"Cation transference number": 0.2594,
"Conductivity [S.m-1]": "0.1297 * (x / 1000) ** 3 - 2.51 * (x / 1000) ** 1.5 + 3.329 * (x / 1000)",
"Diffusivity [m2.s-1]": "8.794e-11 * (x / 1000) ** 2 - 3.972e-10 * (x / 1000) + 4.862e-10",
"Conductivity activation energy [J.mol-1]": 17100,
"Diffusivity activation energy [J.mol-1]": 17100
},
"Negative electrode": {
"Particle radius [m]": 4.12e-06,
"Thickness [m]": 5.62e-05,
"Diffusivity [m2.s-1]": 2.728e-14,
"OCP [V]": "9.47057878e-01 * exp(-1.59418743e+02 * x) - 3.50928033e+04 + 1.64230269e-01 * tanh(-4.55509094e+01 * (x - 3.24116012e-02 )) + 3.69968491e-02 * tanh(-1.96718868e+01 * (x - 1.68334476e-01)) + 1.91517003e+04 * tanh(3.19648312e+00 * (x - 1.85139824e+00)) + 5.42448511e+04 * tanh(-3.19009848e+00 * (x - 2.01660395e+00))",
"Entropic change coefficient [V.K-1]": "(-0.1112 * x + 0.02914 + 0.3561 * exp(-((x - 0.08309) ** 2) / 0.004616)) / 1000",
"Conductivity [S.m-1]": 0.222,
"Surface area per unit volume [m-1]": 499522,
"Porosity": 0.253991,
"Transport efficiency": 0.128,
"Reaction rate constant [mol.m-2.s-1]": 5.199e-06,
"Minimum stoichiometry": 0.005504,
"Maximum stoichiometry": 0.75668,
"Maximum concentration [mol.m-3]": 29730,
"Diffusivity activation energy [J.mol-1]": 30000,
"Reaction rate constant activation energy [J.mol-1]": 55000
},
"Positive electrode": {
"Particle radius [m]": 4.6e-06,
"Thickness [m]": 5.23e-05,
"Diffusivity [m2.s-1]": 3.2e-14,
"OCP [V]": "-3.04420906 * x + 10.04892207 - 0.65637536 * tanh(-4.02134095 * (x - 0.80063948)) + 4.24678547 * tanh(12.17805062 * (x - 7.57659337)) - 0.3757068 * tanh(59.33067782 * (x - 0.99784492))",
"Entropic change coefficient [V.K-1]": -1e-4,
"Conductivity [S.m-1]": 0.789,
"Surface area per unit volume [m-1]": 432072,
"Porosity": 0.277493,
"Transport efficiency": 0.1462,
"Reaction rate constant [mol.m-2.s-1]": 2.305e-05,
"Minimum stoichiometry": 0.42424,
"Maximum stoichiometry": 0.96210,
"Maximum concentration [mol.m-3]": 46200,
"Diffusivity activation energy [J.mol-1]": 15000,
"Reaction rate constant activation energy [J.mol-1]": 35000
},
"Separator": {
"Thickness [m]": 2e-05,
"Porosity": 0.47,
"Transport efficiency": 0.3222
}
},
"Validation": {
"C/20 discharge": {
"Time [s]": [0, 1000, 2000, 3000, 4000, 5000, 6000, 7000, 8000, 9000, 10000, 11000, 12000, 13000, 14000, 15000, 16000, 17000, 18000, 19000, 20000, 21000, 22000, 23000, 24000, 25000, 26000, 27000, 28000, 29000, 30000, 31000, 32000, 33000, 34000, 35000, 36000, 37000, 38000, 39000, 40000, 41000, 42000, 43000, 44000, 45000, 46000, 47000, 48000, 49000, 50000, 51000, 52000, 53000, 54000, 55000, 56000, 57000, 58000, 59000, 60000, 61000, 62000, 63000, 64000, 65000, 66000, 67000, 68000, 69000, 70000, 71000, 72000, 73000, 74000, 75000],
"Current [A]": [-0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625, -0.625],
"Voltage [V]": [4.19367569, 4.1677888, 4.14976386, 4.13250593, 4.11582327, 4.09952412, 4.08360848, 4.06788459, 4.05254422, 4.03720384, 4.02186346, 4.00690659, 3.99194973, 3.97699286, 3.96222774, 3.94727088, 3.93250576, 3.9173572, 3.90240027, 3.8874434, 3.87191127, 3.85637914, 3.8404635, 3.82493136, 3.80978274, 3.79482587, 3.78082778, 3.76740495, 3.75455738, 3.74286035, 3.73173857, 3.72176733, 3.71237135, 3.70393414, 3.69607219, 3.68859376, 3.68169059, 3.67517093, 3.66922653, 3.66309038, 3.65752958, 3.65235212, 3.64717474, 3.64257263, 3.637587, 3.63298489, 3.62819102, 3.62339716, 3.61879504, 3.61380942, 3.6088238, 3.60345467, 3.59770202, 3.59175763, 3.58542972, 3.57891014, 3.57200689, 3.56472021, 3.55685827, 3.54822931, 3.53864157, 3.52828682, 3.5173568, 3.5071938, 3.49894834, 3.49204517, 3.48590902, 3.47938936, 3.47152742, 3.4605974, 3.44218895, 3.39981122, 3.33749094, 3.25407757, 3.13308034, 2.89472934],
"Temperature [K]": [298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15]
},
"1C discharge": {
"Time [s]": [0, 100, 200, 300, 400, 500, 600, 700, 800, 900, 1000, 1100, 1200, 1300, 1400, 1500, 1600, 1700, 1800, 1900, 2000, 2100, 2200, 2300, 2400, 2500, 2600, 2700, 2800, 2900, 3000, 3100, 3200, 3300, 3400, 3500, 3600, 3700],
"Current [A]": [-12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5, -12.5],
"Voltage [V]": [4.1936757, 4.0487091, 4.0107418, 3.9762259, 3.9426688, 3.9094952, 3.8763218, 3.8433398, 3.8113168, 3.7802525, 3.7505305, 3.7221509, 3.695497, 3.6703771, 3.6467912, 3.6247394, 3.6042217, 3.5858132, 3.5685555, 3.5532149, 3.5382581, 3.5238765, 3.5102619, 3.4974143, 3.4849502, 3.4728697, 3.4609809, 3.4485169, 3.4352858, 3.4216712, 3.4070979, 3.3907987, 3.3720067, 3.3474621, 3.3121793, 3.2569541, 3.1589672, 2.9047014],
"Temperature [K]": [298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15, 298.15]
}
}
}
16 changes: 8 additions & 8 deletions main.py
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Original file line number Diff line number Diff line change
Expand Up @@ -72,40 +72,40 @@ def input_parser():
input_types = list(set(types) - {"jsonld"})
output_types = types

parser.add_argument("-input-file", required=True, help="Input filename")
parser.add_argument("--input-file", required=True, help="Input filename")
parser.add_argument(
"-input-type",
"--input-type",
required=True,
help=f"Input type string (must be one of {input_types})",
)
parser.add_argument(
"-output-file", required=False, default="output.jsonld", help="Output filename"
"--output-file", required=False, default="output.jsonld", help="Output filename"
)
parser.add_argument(
"-output-type",
"--output-type",
required=False,
default="jsonld",
help=f"Output type string (must be one of {output_types})",
)
parser.add_argument(
"-cell-id",
"--cell-id",
required=False,
default="Cell ID",
help="Cell ID (eg BattMo) for JSON-LD output",
)
parser.add_argument(
"-cell-type",
"--cell-type",
required=False,
default="Pouch",
help="Cell Type (eg Pouch) for JSON-LD output",
)
parser.add_argument(
"-ontology-ref",
"--ontology-ref",
default="assets/battery-model-lithium-ion.ttl",
help="Ontology file path",
)
parser.add_argument(
"-template-ref", default="assets/bpx_template.json", help="Template file path"
"--template-ref", default="assets/bpx_template.json", help="Template file path"
)
return parser, input_types, output_types

Expand Down
132 changes: 132 additions & 0 deletions scripts/extract_validation_data.py
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"""Utility script to extract validation data from a BPX JSON file.

The BPX format allows an optional "Validation" section containing experimental
discharge curves (e.g. C/20 discharge, 1C discharge). This script extracts
those curves and saves each experiment as a CSV file.

Usage::

python scripts/extract_validation_data.py assets/nmc_pouch_cell_BPX.json

This will create one CSV file per experiment found in the Validation section,
named after the experiment (spaces replaced by underscores), e.g.:
nmc_pouch_cell_BPX_C_20_discharge.csv
nmc_pouch_cell_BPX_1C_discharge.csv

Each CSV contains the columns present in the experiment data, e.g.:
Time [s], Current [A], Voltage [V], Temperature [K]

Options
-------
--output-dir Directory in which to write output CSV files (default: same
directory as the input file).
--list List available experiments without writing any files.
"""

import argparse
import csv
import json
import os
import sys


def load_bpx(path):
"""Load a BPX JSON file and return the parsed dict."""
with open(path) as f:
return json.load(f)


def list_experiments(data):
"""Return the names of all experiments in the Validation section."""
validation = data.get("Validation", {})
return list(validation.keys())


def extract_experiment(data, experiment_name):
"""Return the rows (list of dicts) for a single experiment.

Parameters
----------
data : dict
Parsed BPX data.
experiment_name : str
Key inside the ``Validation`` section.

Returns
-------
list[dict]
List of row dicts with column names as keys.
"""
experiment = data["Validation"][experiment_name]
columns = list(experiment.keys())
n_rows = len(experiment[columns[0]])
rows = []
for i in range(n_rows):
row = {col: experiment[col][i] for col in columns}
rows.append(row)
return rows, columns


def safe_filename(name):
"""Convert an experiment name to a safe filename fragment."""
return name.replace("/", "_").replace(" ", "_").replace("\\", "_")


def write_csv(rows, columns, path):
"""Write rows to a CSV file."""
with open(path, "w", newline="") as f:
writer = csv.DictWriter(f, fieldnames=columns)
writer.writeheader()
writer.writerows(rows)


def main(argv=None):
parser = argparse.ArgumentParser(
description="Extract validation data from a BPX JSON file into CSV files."
)
parser.add_argument("bpx_file", help="Path to the BPX JSON file.")
parser.add_argument(
"--output-dir",
default=None,
help="Directory for output CSV files (default: same directory as input file).",
)
parser.add_argument(
"--list",
action="store_true",
help="List available experiments and exit without writing files.",
)
args = parser.parse_args(argv)

bpx_path = args.bpx_file
if not os.path.isfile(bpx_path):
print(f"Error: file not found: {bpx_path}", file=sys.stderr)
sys.exit(1)

data = load_bpx(bpx_path)

experiments = list_experiments(data)
if not experiments:
print("No Validation section found in the BPX file.", file=sys.stderr)
sys.exit(0)

if args.list:
print("Available experiments:")
for name in experiments:
print(f" {name}")
return

output_dir = args.output_dir or os.path.dirname(os.path.abspath(bpx_path))
os.makedirs(output_dir, exist_ok=True)

base = os.path.splitext(os.path.basename(bpx_path))[0]

for experiment_name in experiments:
rows, columns = extract_experiment(data, experiment_name)
out_name = f"{base}_{safe_filename(experiment_name)}.csv"
out_path = os.path.join(output_dir, out_name)
write_csv(rows, columns, out_path)
print(f"Wrote {len(rows)} rows to {out_path}")


if __name__ == "__main__":
main()
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