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Update waterdynamics.py #35

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merged 7 commits into from
Apr 29, 2024
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rodpollet
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@rodpollet rodpollet commented Apr 7, 2024

Added first-order Legendre polynomial option

Changes made in this Pull Request:

  • a new argument (order) can be set to 1 or 2 (default) to choose between first-order Legendre polynomial (just x) or second-order Legendre polynomial (1/2 (3x2-1))
  • lg1 function created
  • exception raised if order not equal to 1 or 2

PR Checklist

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

Added first-order Legendre polynomial option
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pep8speaks commented Apr 7, 2024

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

Line 58:1: E302 expected 2 blank lines, found 1

Line 65:80: E501 line too long (101 > 79 characters)
Line 93:80: E501 line too long (112 > 79 characters)

Comment last updated at 2024-04-29 17:58:26 UTC

@orbeckst orbeckst self-assigned this Apr 18, 2024
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@rodpollet I'll have a look but if I haven't done anything next week please ping me.

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Thank you for your contribution @rodpollet .

Could you please do the following:

Tests are really important because that's the only way to check if changes didn't break code.

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Thanks for making changes, just rename the tests. You can simply accept my suggested changes.

waterdynamics/tests/test_waterdynamics.py Outdated Show resolved Hide resolved
waterdynamics/tests/test_waterdynamics.py Outdated Show resolved Hide resolved
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codecov bot commented Apr 29, 2024

Codecov Report

Attention: Patch coverage is 92.85714% with 1 lines in your changes are missing coverage. Please review.

Project coverage is 95.42%. Comparing base (a30f466) to head (c239815).

Additional details and impacted files

@orbeckst orbeckst merged commit 20be1ab into MDAnalysis:main Apr 29, 2024
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Thank you @rodpollet !

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4 participants