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refactor atoms_and_dimers.py::prepare #52

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bernstei opened this issue Mar 22, 2022 · 0 comments
Open

refactor atoms_and_dimers.py::prepare #52

bernstei opened this issue Mar 22, 2022 · 0 comments
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enhancement (not new) improving existing functionality medium term moderate amount of work expected

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@bernstei
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separate isolated atoms and dimers?
remove bad default for bond lengths, either no default or a sensible one
rename max_cutoff -> min_box
rename _scale -> _range or vice versa
@bernstei bernstei added enhancement (not new) improving existing functionality medium term moderate amount of work expected labels Mar 22, 2022
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