Docs: Add example of LammpsCalculation with script input
#74
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Note that I haven't been able to actually run and test this as I don't have a LAMMPS env available atm. |
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| """Submission of the calculation. | ||
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| :param script: complete input script to be used in the calculation | ||
| :type script: orm.SinglefileData |
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You don't need types in docstrings, now there is annotations
| ) | ||
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| # Run the aiida-lammps calculation | ||
| submission_node = main( |
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Seems a bit arbitrary to have part of the script as a function, but not the end of the world
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Thanks for the review. I agree but I was just keeping with the style of the other examples. I would personally also simplify and improve them, but didn't want to do this in this PR and create an example that is different from all the others in style.
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Yes I think that the examples and documentation need to be improved quite a bit before release. I just thought it would be good to have a baseline where to start. I'll make an issue about that so that we can keep track of it.
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So let's merge this one and then fix all of the examples in one go to make sure they are consistent
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For me it is okay to merge, unless @chrisjsewell has strong feeling about it I think it can be done, and then we can focus on the documentation/fixing the examples to be more consistent.
Fixes #71