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Coordination number workflow #45
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BvB93
commented
Mar 20, 2020
- A workflow for extracting coordination numbers from Molecules.
Eh, the complaints about codestyle from travis-ci.org can be ignored for now. |
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Looking pretty good overall!
The call to np.ndarray.nonzero() is redundant here. The (cn == i) comparison already returns an array of booleans, which can be used for slicing v.
Use of dict.get() in the if statement. If the specified key already exists in the dict, get() returns the corresponding value (i.e. d_inner[symbol1]), otherwise get() returns np.inf and d_pair is always smaller than infinity.
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Yup, liking where this is going; good job!
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Really liking how this is starting to take shape!
I feel that at this point the code is ready for the final stages of polishing.