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Pytest

added new function to obtain first coordination shell while accountin… #58

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added new function to obtain first coordination shell while accountin…

added new function to obtain first coordination shell while accountin… #58

Run time

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Job Run time
Pytest (conda) on ubuntu-latest, Python 3.7
12m 30s
Pytest (pip) on ubuntu-latest, Python 3.8
4m 50s
Pytest (conda) on ubuntu-latest, Python 3.8
11m 43s
29m 3s