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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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BvB93 commented Mar 20, 2020
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Looking pretty good overall!

juliette1996 and others added 8 commits March 23, 2020 16:46
@juliette1996
remove a redundancy in coordination_number.py
7d536b4 
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.
@juliette1996
Style improvements in d_inner construction
52480ef 
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.
@juliette1996
Create a function to construct the pair indices
a37068f
@juliette1996
correct indentation error
de02076
@juliette1996
add coordination with first neighbors
79b9fe4
@juliette1996
correct atom indexing
f24b16f
@juliette1996
return lists of indices instead of numpy arrays
b197f50
Merge branch 'master' into juliette
4476fcc
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BvB93 commented Mar 25, 2020
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Yup, liking where this is going; good job!

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BvB93 commented Mar 26, 2020
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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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