ImportError with kawin

[tico-itai]

I have installed kawin 0.3.1 using pip.

The kawin.precipitation module does not contain MatrixParameters or PrecipitateParameters, and I am unable to run 01_Binary_Precipitation.ipynb.
To execute the notebook, should I install a different version of kawin? If so, which version would be appropriate?

Environment
・Windows 11
・Miniconda virtual environment
・Python 3.9.23

[m9187-maizuru-student]

I'm not a developer, but excuse me.
I'm also editing example1_Binary Precipitation to make it work. @tico-itai's issue was resolved by adding
“from kawin.precipitation.PrecipitationParameters import MatrixParameters, PrecipitateParameters, TemperatureParameters”
because the precipitation module has both MatrixParameters and PrecipitateParameters within PrecipitationParameters. However, I'm now encountering an error in model.solve: “‘NoneType’ object is not callable”. Could you please advise on how to resolve this error?

Environment
・Windows 11
・Spyder (IDE)
・Version.Python 3.12.5

import numpy as np
from kawin.thermo import BinaryThermodynamics

therm = BinaryThermodynamics('AlScZr.tdb', elements=['AL', 'ZR'], phases=['FCC_A1', 'AL3ZR'])
therm.setGuessComposition(0.24)

D0 = 0.0768         #Diffusivity pre-factor (m2/s)
Q = 242000          #Activation energy (J/mol)
diff = lambda T: D0 * np.exp(-Q / (8.314 * T))
therm.setDiffusivity(diff)

from kawin.precipitation.PrecipitationParameters import MatrixParameters, PrecipitateParameters, TemperatureParameters

a = 0.405e-9      # nm
Va = a**3         # nm^3
atomsPerCell = 4

matrix = MatrixParameters(solutes=['ZR'])
matrix.initComposition = 4e-3   # Mole fraction
matrix.volume.setVolume(Va, 'VA', atomsPerCell)
matrix.nucleationSites.setDislocationDensity(1e15)

precipitate = PrecipitateParameters('AL3ZR')
precipitate.gamma = 0.1   # J/m2
precipitate.volume.setVolume(Va, 'VA', atomsPerCell)
precipitate.nucleation.setNucleationType('dislocations')

temperature = 723.15   # Temperature in Kelvin
Tparameters = TemperatureParameters(723.15)

from kawin.precipitation import PrecipitateModel

model = PrecipitateModel([matrix], [precipitate])
model.Tparameters = 723.15
model.VmAlpha = Va
model.VaAlpha = Va
model.solve(500*3600, verbose=True, vIt=10000)

I've included the code up to the point where the error occurs. I think I should create a script, but since I'm new to GitHub, I didn't know how. I apologize for the cluttered appearance.

[nury12n]

Hi @tico-itai and @m9187-maizuru-student

Apologies for the confusions between the release version of kawin (0.3.1) and this repository. The kawin package on pypi is not yet up to date with the repository here. For now, since the API has in the repository has changed a little bit from kawin 0.3.1 (and should be ready for a release on pypi in a few months), I suggest using the development version of kawin (https://kawin.org/docs/01-introduction/installation/#development-version) (note that the examples on the website are also out of date). Then the examples on the repository should be working.

This should be a working version of the Al-Zr binary script using the development version.
Main changes from @m9187-maizuru-student's script:

• therm.setDiffusivity(diff) changed to therm.setDiffusivity(diff, 'FCC_A1') to note what phase the diffusivity function should be applied to
• Initializing the model is model = PrecipitateModel(matrix, precipitate, therm, 723.15), where the matrix/precipitate parameters, BinaryThermodynamics object and temperature are used as inputs
• Once the model is initialized, model.solve can be called directly afterwards.

import numpy as np
from kawin.thermo import BinaryThermodynamics

therm = BinaryThermodynamics('AlScZr.tdb', elements=['AL', 'ZR'], phases=['FCC_A1', 'AL3ZR'])
therm.setGuessComposition(0.24)

D0 = 0.0768         #Diffusivity pre-factor (m2/s)
Q = 242000          #Activation energy (J/mol)
diff = lambda T: D0 * np.exp(-Q / (8.314 * T))
therm.setDiffusivity(diff, 'FCC_A1')

from kawin.precipitation.PrecipitationParameters import MatrixParameters, PrecipitateParameters, TemperatureParameters

a = 0.405e-9      # nm
Va = a**3         # nm^3
atomsPerCell = 4

matrix = MatrixParameters(solutes=['ZR'])
matrix.initComposition = 4e-3   # Mole fraction
matrix.volume.setVolume(Va, 'VA', atomsPerCell)
matrix.nucleationSites.setDislocationDensity(1e15)

precipitate = PrecipitateParameters('AL3ZR')
precipitate.gamma = 0.1   # J/m2
precipitate.volume.setVolume(Va, 'VA', atomsPerCell)
precipitate.nucleation.setNucleationType('dislocations')

from kawin.precipitation import PrecipitateModel

model = PrecipitateModel(matrix, precipitate, therm, 723.15)
model.solve(500*3600, verbose=True, vIt=10000)

import matplotlib.pyplot as plt
from kawin.precipitation.Plot import plotPrecipitateResults

fig, axes = plt.subplots(2, 2, figsize=(10, 8))

plotPrecipitateResults(model, 'precipitate density', ax=axes[0,0])
plotPrecipitateResults(model, 'volume fraction', ax=axes[0,1])
plotPrecipitateResults(model, 'average radius', ax=axes[1,0], label=r'$R_{avg}$')
plotPrecipitateResults(model, 'critical radius', ax=axes[1,0], label=r'$R_{crit}$')
axes[1,0].legend()
plotPrecipitateResults(model, 'pdf', ax=axes[1,1])

fig.tight_layout()
plt.show()