#3500 issue, added optional dtype arg

[tanmaymunjal]

Fixes # Add optional dtype argument to avoid forced reduction to np.float32(Issue #3500)

Changes made in this Pull Request:

Added optional dtype arg to check_box() func

PR Checklist

• [Did it ] Tests?
• [Updated ] Docs?
• [Yes] CHANGELOG updated?
• [ #3500 ] Issue raised/referenced?

[pep8speaks]

Hello @tanmaymunjal! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:

There are currently no PEP 8 issues detected in this Pull Request. Cheers! :beers:

Comment last updated at 2022-09-11 06:17:31 UTC

[codecov[bot]]

Codecov Report

Base: 94.31% // Head: 94.31% // No change to project coverage :thumbsup:

Coverage data is based on head (a9b61b0) compared to base (0788165). Patch coverage: 100.00% of modified lines in pull request are covered.

Additional details and impacted files

@@           Coverage Diff            @@
##           develop    #3797   +/-   ##
========================================
  Coverage    94.31%   94.31%           
========================================
  Files          192      192           
  Lines        24782    24782           
  Branches      3341     3341           
========================================
  Hits         23372    23372           
  Misses        1362     1362           
  Partials        48       48           

Impacted Files	Coverage Δ
package/MDAnalysis/lib/mdamath.py	100.00% <100.00%> (ø)
package/MDAnalysis/lib/util.py	90.98% <100.00%> (ø)

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[hmacdope]

We also have another open PR with this fix #3544 and ongoing discussion in #3707 #3545. Basically we are waiting on further discussion as to whether we allow np.float64 coordinates etc.

[tylerjereddy]

Good point, I suggest we close this then.

It looks like for this specific set of fairly minor changes Richard and I are both already in favor--I can't see many problems arising from these changes in isolation, even if we didn't go all in on custom dtypes everywhere. It sounds like there was also demand for multi-precision at a recent conference--could that context be added to one of the discussion issues? Probably to gh-3707?

[hmacdope]

Hi @tanmaymunjal. This PR is very similar to an existing PR with this fix #3544. We will aim to merge that first and see if there is anything outstanding that you have picked up here. Thanks for your understanding.

[tanmaymunjal]

Sure, @hmacdope , np. I have also been working on #2046, lib.distances.distance_array() issue, almost done. Any idea if there is any current PR or discussion around it or should I send a PR for it?

[hmacdope]

Sure, @hmacdope , np. I have also been working on #2046, lib.distances.distance_array() issue, almost done. Any idea if there is any current PR or discussion around it or should I send a PR for it?

@tanmaymunjal which subissue on the checklist are you looking to address?

[tanmaymunjal]

@hmacdope, the lib,distances.distance_array() issue and maybe the false sharing one as well,15th and 16th issue I think under the code issues headline

[hmacdope]

The distance array issue no one is working on as far as I know. For openMP some changes were made recently by @RMeli in #3706 and #3728, so some of that may have been addressed but I am not certain.

[tanmaymunjal]

Ok, Thanks!

[orbeckst]

@hmacdope is this PR still relevant or should we close it?

[hmacdope]

@hmacdope is this PR still relevant or should we close it?

Closeable