Introduce get_thermal_expansion_output() function#183
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liamhuber
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One can do this, and the reduction of code duplication is indeed helpful, but I am sad that both OutputThermalExpansionProperties and OutputThermalExpansion both exist. The underlying symptom is that we're shoe-horning in an intermediate engine where no engine is necessary, because the dataclasses+callable infrastructure was conceived only in the context of lammps/ase/etc engines holding data. Still, might as well merge this as it at least makes the bad thing better.
…_output # Conflicts: # atomistics/calculators/ase.py # atomistics/calculators/lammps/calculator.py # atomistics/calculators/lammps/helpers.py # atomistics/shared/thermal_expansion.py
I agree, as discussed in the meeting today, I am open for suggestions, I just want to merge the parts we can agree on, to simplify future discussions.
Ok. |
Remove the code duplication of defining multiple instances of the
ThermalExpansionOutputby defining one function to create the corresponding output object:EDIT: syntax highlighting
Again this change was initially introduced in #176 and is now moved to a separate pull request.