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Add Transformation to set box dimensions #3175
Add Transformation to set box dimensions #3175
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add bodims.py to transformations/__init__.py
Codecov Report
@@ Coverage Diff @@
## develop #3175 +/- ##
========================================
Coverage 92.73% 92.74%
========================================
Files 168 169 +1
Lines 22694 22713 +19
Branches 3218 3218
========================================
+ Hits 21046 21065 +19
Misses 1600 1600
Partials 48 48
Continue to review full report at Codecov.
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Hello @hp115! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:
Comment last updated at 2021-04-06 15:03:50 UTC |
correct formatting
correct formatting
change formatting
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Thank you for reviewing @tylerjereddy, I changed my files according to your suggestions.
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Hi @hp115, thank you for working on this. I think it's getting close, but I have a few comments about structuring your errors, your tests, and the documentation. Please also address the PEP8 issues noted in by the bot.
You should check that the example you put in the documentation actually works, as these typos could have been easily caught.
testsuite/MDAnalysisTests/transformations/test_boxdimensions.py
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testsuite/MDAnalysisTests/transformations/test_boxdimensions.py
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testsuite/MDAnalysisTests/transformations/test_boxdimensions.py
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Co-authored-by: Lily Wang <[email protected]>
Co-authored-by: Lily Wang <[email protected]>
Co-authored-by: Lily Wang <[email protected]>
Co-authored-by: Lily Wang <[email protected]>
Thanks @hp115, just fixed the merge conflict so tests can run. |
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LGTM @IAlibay @hp115. Aside from failing build.
As a side note @IAlibay @lilyminium (not in this PR) do we want to support setting the dimensions manually to an timesteps @ [a, b, c, alpha, beta, gamma]
multidimensional array. Seems like something that could be useful?
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Thanks @hp115, nearly there! As this is your first contribution to MDAnalysis, please add yourself to AUTHORS :-)
Co-authored-by: Lily Wang <[email protected]>
Co-authored-by: Lily Wang <[email protected]>
Thank you for adding this @hp115, it will be very useful! |
Thank you @lilyminium, @IAlibay, @hmacdope and @tylerjereddy for your help and suggestions! |
Fixes #2691
Changes made in this Pull Request:
PR Checklist