Feature/SOF-7339 update: rewrite ZSL notebook to use made-tools #118
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Line #6. await install_packages("create_interface_with_min_strain_zsl.ipynb","../../config.yml")
Are we keeping this change? If yes, then how will the packages be installed in Python (not Pyodide)?
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We can just pass
substrate = materials[0] layer = materials[1]
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Line #5. interfaces_range = slice(0, 1) # select the first interface with the lowest strain
Let's move the comment above and add with the lowest strain and number of atoms
The actual selection by termination and slice functionality can go to the holder class itself too
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Line #4. materials = list(map(lambda interface_config: from_pymatgen(interface_config), selected_interface))
This lambda function can go to interface_data_holder
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utils/plot.py
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| def plot_strain_vs_atoms(interface_data_holder, settings): |
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Docstring + type declarations
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Line #4. await micropip.install('mat3ra-api-examples[dev]', deps=False)
Remove [dev]
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Line #1. print(interface_data_holder.terminations)
Maybe we should print the number of interfaces for the first termination, not all of them
Should be:
print(f"Terminations found: {interface_data_holder.terminations)}")
print(f"Interfaces for the first termination: {interface_data_holder.get_interfaces_for_termination(0))}")
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Line #3. materials = list(selected_interface)
We should not need list here, just return the list for the get_interfaces_... function
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We probably don't need print statement here either. We should instead add a visualization function to plot the selected interface(s) in a subsequent task
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