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Coordination number workflow #45

Merged
merged 25 commits into from
Mar 30, 2020
Merged

Coordination number workflow #45

merged 25 commits into from
Mar 30, 2020

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BvB93
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@BvB93 BvB93 commented Mar 20, 2020

  • A workflow for extracting coordination numbers from Molecules.

@BvB93 BvB93 added enhancement New feature or request Work in Progress Work in Progress labels Mar 20, 2020
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BvB93 commented Mar 20, 2020

Eh, the complaints about codestyle from travis-ci.org can be ignored for now.
Something to look at at the very end.

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Looking pretty good overall!

juliette1996 and others added 8 commits March 23, 2020 16:46
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.

@BvB93 BvB93 marked this pull request as ready for review March 30, 2020 16:09
@BvB93 BvB93 merged commit c301909 into master Mar 30, 2020
@BvB93 BvB93 removed the Work in Progress Work in Progress label May 11, 2020
@BvB93 BvB93 mentioned this pull request May 11, 2020
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2 participants