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PeriodicGrid class with support for periodic boundaries #87

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merged 3 commits into from
Jan 30, 2020

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tovrstra
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I took some time to explain in detail how it worked in the docstrings. It would be good to check if they are sufficiently accessible.

I've relied on pytest features to write exhaustive unit tests. They will not run without pytest.

I've also checked if this can be used to partition electron densities of periodic systems. That all seems to work.

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codecov bot commented Jan 26, 2020

Codecov Report

Merging #87 into master will not change coverage.
The diff coverage is 100%.

Impacted file tree graph

@@          Coverage Diff          @@
##           master    #87   +/-   ##
=====================================
  Coverage     100%   100%           
=====================================
  Files          12     13    +1     
  Lines         805    901   +96     
=====================================
+ Hits          805    901   +96
Impacted Files Coverage Δ
src/grid/periodicgrid.py 100% <100%> (ø)

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@FarnazH FarnazH left a comment

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Thanks for the detailed docstrings and comments which made it clear and easier to understand.

@tczorro tczorro merged commit c9768a9 into theochem:master Jan 30, 2020
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3 participants