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Validation based on models #34

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merged 9 commits into from
Sep 11, 2023
Merged

Validation based on models #34

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3a848d7
Added dict of electrodes for well-mixed blended electrode support
ikorotkin Jun 20, 2023
d03c39a
Added blended electrode example to the test
ikorotkin Jun 20, 2023
8dc406b
Split electrode properties into chemistry and other, update test
ikorotkin Jun 20, 2023
4a36ec6
Renamed classes ElectrodeChemistry and ElectrodeOther to Particle and…
ikorotkin Jun 21, 2023
bed16f8
First attempt to add validation based on models according to issue #29
ikorotkin Jun 21, 2023
3b3e389
Merge remote-tracking branch 'upstream/develop' into issue-29-validat…
ikorotkin Sep 4, 2023
e286492
Updated CHANGELOG
ikorotkin Sep 4, 2023
f88c6f4
Raise a warning instead of an error
ikorotkin Sep 6, 2023
bca53ce
Updated CHANGELOG
ikorotkin Sep 6, 2023
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74 changes: 63 additions & 11 deletions bpx/schema.py
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Open in desktop
Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
from typing import List, Literal, Union, Dict

from pydantic import BaseModel, Field, Extra
from pydantic import BaseModel, Field, Extra, root_validator

from bpx import Function, InterpolatedTable

Expand Down Expand Up @@ -158,12 +158,15 @@ class Electrolyte(ExtraBaseModel):
)


class Contact(ExtraBaseModel):
class ContactBase(ExtraBaseModel):
thickness: float = Field(
alias="Thickness [m]",
example=85.2e-6,
description="Contact thickness",
)


class Contact(ContactBase):
porosity: float = Field(
alias="Porosity",
example=0.47,
Expand All @@ -176,7 +179,7 @@ class Contact(ExtraBaseModel):
)


class Electrode(Contact):
class Particle(ExtraBaseModel):
minimum_stoichiometry: float = Field(
alias="Minimum stoichiometry",
example=0.1,
Expand Down Expand Up @@ -216,11 +219,6 @@ class Electrode(Contact):
example=17800,
description="Activation energy for diffusivity in particles",
)
conductivity: float = Field(
alias="Conductivity [S.m-1]",
example=0.18,
description=("Electrolyte conductivity (constant)"),
)
ocp: FloatFunctionTable = Field(
alias="OCP [V]",
example={"x": [0, 0.1, 1], "y": [1.72, 1.2, 0.06]},
Expand Down Expand Up @@ -248,6 +246,30 @@ class Electrode(Contact):
)


class Electrode(Contact):
conductivity: float = Field(
alias="Conductivity [S.m-1]",
example=0.18,
description=("Electrolyte conductivity (constant)"),
)


class ElectrodeSingle(Electrode, Particle):
pass


class ElectrodeBlended(Electrode):
particle: Dict[str, Particle] = Field(alias="Particle")


class ElectrodeSingleSPM(ContactBase, Particle):
pass


class ElectrodeBlendedSPM(ContactBase):
particle: Dict[str, Particle] = Field(alias="Particle")


class Experiment(ExtraBaseModel):
time: List[float] = Field(
alias="Time [s]",
Expand Down Expand Up @@ -279,20 +301,50 @@ class Parameterisation(ExtraBaseModel):
electrolyte: Electrolyte = Field(
alias="Electrolyte",
)
negative_electrode: Electrode = Field(
negative_electrode: Union[ElectrodeSingle, ElectrodeBlended] = Field(
alias="Negative electrode",
)
positive_electrode: Electrode = Field(
positive_electrode: Union[ElectrodeSingle, ElectrodeBlended] = Field(
alias="Positive electrode",
)
separator: Contact = Field(
alias="Separator",
)


class ParameterisationSPM(ExtraBaseModel):
cell: Cell = Field(
alias="Cell",
)
negative_electrode: Union[ElectrodeSingleSPM, ElectrodeBlendedSPM] = Field(
alias="Negative electrode",
)
positive_electrode: Union[ElectrodeSingleSPM, ElectrodeBlendedSPM] = Field(
alias="Positive electrode",
)


class BPX(ExtraBaseModel):
header: Header = Field(
alias="Header",
)
parameterisation: Parameterisation = Field(alias="Parameterisation")
parameterisation: Union[ParameterisationSPM, Parameterisation] = Field(
alias="Parameterisation"
)
validation: Dict[str, Experiment] = Field(None, alias="Validation")

@root_validator(skip_on_failure=True)
def model_based_validation(cls, values):
model = values.get("header").model
parameter_class_name = values.get("parameterisation").__class__.__name__
allowed_combinations = [
("Parameterisation", "DFN"),
("Parameterisation", "SPMe"),
("ParameterisationSPM", "SPM"),
]
if (parameter_class_name, model) in allowed_combinations:
return values
else:
raise ValueError(
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can we raise a warning instead of an error? think error might be aggressive and will end up being a barrier to #40

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@ikorotkin ikorotkin Sep 4, 2023 •
edited
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Is there any native way to raise a warning in pydantic?
It looks like it hasn't been implemented (see this issue).

EDIT: I'll do it using warnings.warn()

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Changed it to a warning. Updated tests and CHANGELOG.
Please feel free to suggest a better warning message if it sounds awkward :)

f"The model type {model} does not correspond to the parameter set"
)
130 changes: 122 additions & 8 deletions tests/test_schema.py
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -48,18 +48,32 @@ def setUp(self):
"Maximum stoichiometry": 0.99,
},
"Positive electrode": {
"Particle radius [m]": 5.22e-6,
"Thickness [m]": 75.6e-6,
"Diffusivity [m2.s-1]": 4.0e-15,
"OCP [V]": {"x": [0, 0.1, 1], "y": [1.72, 1.2, 0.06]},
"Conductivity [S.m-1]": 0.18,
"Surface area per unit volume [m-1]": 382184,
"Porosity": 0.335,
"Transport efficiency": 0.1939,
"Reaction rate constant [mol.m-2.s-1]": 1e-10,
"Maximum concentration [mol.m-3]": 63104.0,
"Minimum stoichiometry": 0.1,
"Maximum stoichiometry": 0.9,
"Particle": {
"Primary": {
"Particle radius [m]": 5.22e-6,
"Diffusivity [m2.s-1]": 4.0e-15,
"OCP [V]": {"x": [0, 0.1, 1], "y": [1.72, 1.2, 0.06]},
"Surface area per unit volume [m-1]": 382184,
"Reaction rate constant [mol.m-2.s-1]": 1e-10,
"Maximum concentration [mol.m-3]": 63104.0,
"Minimum stoichiometry": 0.1,
"Maximum stoichiometry": 0.9,
},
"Secondary": {
"Particle radius [m]": 10.0e-6,
"Diffusivity [m2.s-1]": 4.0e-15,
"OCP [V]": {"x": [0, 0.1, 1], "y": [1.72, 1.2, 0.06]},
"Surface area per unit volume [m-1]": 382184,
"Reaction rate constant [mol.m-2.s-1]": 1e-10,
"Maximum concentration [mol.m-3]": 63104.0,
"Minimum stoichiometry": 0.1,
"Maximum stoichiometry": 0.9,
},
},
},
"Separator": {
"Thickness [m]": 1.2e-5,
Expand All @@ -69,10 +83,110 @@ def setUp(self):
},
}

# SPM parameter set
self.base_spm = {
"Header": {
"BPX": 1.0,
"Model": "SPM",
},
"Parameterisation": {
"Cell": {
"Ambient temperature [K]": 299.0,
"Initial temperature [K]": 299.0,
"Reference temperature [K]": 299.0,
"Electrode area [m2]": 2.0,
"External surface area [m2]": 2.2,
"Volume [m3]": 1.0,
"Number of electrode pairs connected in parallel to make a cell": 1,
"Nominal cell capacity [A.h]": 5.0,
"Lower voltage cut-off [V]": 2.0,
"Upper voltage cut-off [V]": 4.0,
},
"Negative electrode": {
"Particle radius [m]": 5.86e-6,
"Thickness [m]": 85.2e-6,
"Diffusivity [m2.s-1]": 3.3e-14,
"OCP [V]": {"x": [0, 0.1, 1], "y": [1.72, 1.2, 0.06]},
"Surface area per unit volume [m-1]": 383959,
"Reaction rate constant [mol.m-2.s-1]": 1e-10,
"Maximum concentration [mol.m-3]": 33133,
"Minimum stoichiometry": 0.01,
"Maximum stoichiometry": 0.99,
},
"Positive electrode": {
"Thickness [m]": 75.6e-6,
"Particle": {
"Primary": {
"Particle radius [m]": 5.22e-6,
"Diffusivity [m2.s-1]": 4.0e-15,
"OCP [V]": {"x": [0, 0.1, 1], "y": [1.72, 1.2, 0.06]},
"Surface area per unit volume [m-1]": 382184,
"Reaction rate constant [mol.m-2.s-1]": 1e-10,
"Maximum concentration [mol.m-3]": 63104.0,
"Minimum stoichiometry": 0.1,
"Maximum stoichiometry": 0.9,
},
"Secondary": {
"Particle radius [m]": 10.0e-6,
"Diffusivity [m2.s-1]": 4.0e-15,
"OCP [V]": {"x": [0, 0.1, 1], "y": [1.72, 1.2, 0.06]},
"Surface area per unit volume [m-1]": 382184,
"Reaction rate constant [mol.m-2.s-1]": 1e-10,
"Maximum concentration [mol.m-3]": 63104.0,
"Minimum stoichiometry": 0.1,
"Maximum stoichiometry": 0.9,
},
},
},
},
}

def test_simple(self):
test = copy.copy(self.base)
parse_obj_as(BPX, test)

def test_simple_spme(self):
test = copy.copy(self.base)
test["Header"]["Model"] = "SPMe"
parse_obj_as(BPX, test)

def test_simple_spm(self):
test = copy.copy(self.base_spm)
parse_obj_as(BPX, test)

def test_bad_model(self):
test = copy.copy(self.base)
test["Header"]["Model"] = "Wrong model type"
with self.assertRaises(ValidationError):
parse_obj_as(BPX, test)

def test_bad_dfn(self):
test = copy.copy(self.base_spm)
test["Header"]["Model"] = "DFN"
with self.assertRaisesRegex(
ValidationError,
"The model type DFN does not correspond to the parameter set",
):
parse_obj_as(BPX, test)

def test_bad_spme(self):
test = copy.copy(self.base_spm)
test["Header"]["Model"] = "SPMe"
with self.assertRaisesRegex(
ValidationError,
"The model type SPMe does not correspond to the parameter set",
):
parse_obj_as(BPX, test)

def test_bad_spm(self):
test = copy.copy(self.base)
test["Header"]["Model"] = "SPM"
with self.assertRaisesRegex(
ValidationError,
"The model type SPM does not correspond to the parameter set",
):
parse_obj_as(BPX, test)

def test_table(self):
test = copy.copy(self.base)
test["Parameterisation"]["Electrolyte"]["Conductivity [S.m-1]"] = {
Expand Down