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More comprehensive primitive generation #314

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merged 47 commits into from
Jan 4, 2024

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shoubhikraj
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Partial fix for #312, #261 and #313.


Checklist

  • The changes include an associated explanation of how/why
  • Test pass
  • Documentation has been updated
  • Changelog has been updated

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codecov bot commented Dec 21, 2023

Codecov Report

Attention: 5 lines in your changes are missing coverage. Please review.

Comparison is base (3199ba5) 97.37% compared to head (f8187e8) 97.41%.

Files Patch % Lines
autode/opt/coordinates/internals.py 97.53% 4 Missing ⚠️
autode/opt/coordinates/primitives.py 98.52% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##           v1.4.2     #314      +/-   ##
==========================================
+ Coverage   97.37%   97.41%   +0.03%     
==========================================
  Files         208      208              
  Lines       23451    23728     +277     
==========================================
+ Hits        22836    23115     +279     
+ Misses        615      613       -2     
Flag Coverage Δ
unittests 97.41% <98.70%> (+0.03%) ⬆️

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@shoubhikraj shoubhikraj changed the base branch from master to v1.4.2 December 21, 2023 20:55
@shoubhikraj shoubhikraj marked this pull request as ready for review December 27, 2023 14:59
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@t-young31 t-young31 left a comment

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looks awesome – thanks @shoubhikraj 🚀
most/all comments are suggestions. does need a changelog update

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Comment on lines 100 to 102
# prevent duplicate primitives
if item not in self:
super().append(item)
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maybe this method should be add to be consistent with a Python set rather than append? to make it more clear that the append might not actually append anything

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@t-young31 Ok, I made it into add, but then I think the append should be disallowed, so that someone doesn't accidentally use it?

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completely agree 💯

autode/opt/coordinates/internals.py Outdated Show resolved Hide resolved
autode/opt/coordinates/internals.py Outdated Show resolved Hide resolved
autode/opt/coordinates/internals.py Outdated Show resolved Hide resolved
autode/opt/coordinates/internals.py Outdated Show resolved Hide resolved
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@shoubhikraj shoubhikraj merged commit 05b2d98 into duartegroup:v1.4.2 Jan 4, 2024
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@shoubhikraj shoubhikraj deleted the better-prim-gen branch January 4, 2024 10:05
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2 participants