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Fix #2692 #2694

Merged
merged 67 commits into from
Jun 7, 2020
Merged

Fix #2692 #2694

merged 67 commits into from
Jun 7, 2020

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RMeli
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@RMeli RMeli commented May 22, 2020

Fixes #2692

Changes made in this Pull Request:

  • Use user-provided remark in XYZWriter

PR Checklist

  • Tests?
  • Docs?
  • CHANGELOG updated?
  • Issue raised/referenced?

RMeli and others added 30 commits August 7, 2019 18:41
@RMeli RMeli marked this pull request as draft May 22, 2020 14:29
@lilyminium
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Thanks for working on this, @RMeli! I mentioned earlier that I thought something similar to seaborn's FacetGrid.set_titles function could be a way to address this -- Seaborn makes the variables col_name and row_name available for string templating, so you can label your grids with custom titles by passing g.set_titles("My grid for {col_name}"). That could be one way to have remark be flexible enough to be either about frames, times, or molecule names.

@RMeli
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RMeli commented Jun 2, 2020

Thanks @lilyminium , I'll have a look. I messed up branches in this PR, so I'll keep it on hold until #2685 is merged.

@RMeli RMeli mentioned this pull request Jun 5, 2020
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codecov bot commented Jun 5, 2020

Codecov Report

Merging #2694 into develop will increase coverage by 0.00%.
The diff coverage is 100.00%.

Impacted file tree graph

@@           Coverage Diff            @@
##           develop    #2694   +/-   ##
========================================
  Coverage    91.22%   91.23%           
========================================
  Files          176      176           
  Lines        24082    24084    +2     
  Branches      3155     3156    +1     
========================================
+ Hits         21970    21972    +2     
  Misses        1489     1489           
  Partials       623      623           
Impacted Files Coverage Δ
package/MDAnalysis/coordinates/XYZ.py 88.05% <100.00%> (+0.15%) ⬆️

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@RMeli RMeli marked this pull request as ready for review June 6, 2020 09:31
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LGTM but for the frame remark thing.

testsuite/MDAnalysisTests/coordinates/test_xyz.py Outdated Show resolved Hide resolved
testsuite/MDAnalysisTests/coordinates/test_xyz.py Outdated Show resolved Hide resolved
package/MDAnalysis/coordinates/XYZ.py Outdated Show resolved Hide resolved
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LGTM! Thank you @RMeli!

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RMeli commented Jun 6, 2020

I added your suggestion and solved the conflicts. Should be good to go.

@lilyminium I'll have a look at your suggestion for enhanced string formatting once 1.0 is out.

@lilyminium lilyminium merged commit e835b5b into MDAnalysis:develop Jun 7, 2020
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Sounds good :-)

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XYZWriter ignores remark argument
3 participants