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implemented fix atom constraint and constraint API #352

Merged
merged 16 commits into from
Oct 17, 2024
Merged

implemented fix atom constraint and constraint API #352

merged 16 commits into from
Oct 17, 2024

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M-R-Schaefer
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@M-R-Schaefer
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closes #335

PythonFZ
PythonFZ approved these changes Oct 17, 2024
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Looks good to me. I'd prefer type hints for abstract function return values, which should return a callable or maybe as short docstring as well to make it easier to understand how to expand, although it is very clear how to do that.

apax/md/constraints.py Outdated
Comment on lines 8 to 9
def create(self, state):
pass
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here you use state, in FixAtoms you use ref_state.
Maybe use abc?
As this is a function factory, maybe add -> Callable

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Good point

@PythonFZ PythonFZ mentioned this pull request Oct 17, 2024
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@M-R-Schaefer M-R-Schaefer merged commit 7be7a41 into main Oct 17, 2024
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@M-R-Schaefer M-R-Schaefer deleted the constraints branch October 17, 2024 12:45
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@PythonFZ PythonFZ PythonFZ approved these changes

@Tetracarbonylnickel Tetracarbonylnickel Awaiting requested review from Tetracarbonylnickel

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@M-R-Schaefer @PythonFZ