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Raise exception when writing Amber files with virtual sites #845

Merged
merged 2 commits into from
Nov 16, 2023
Merged

Raise exception when writing Amber files with virtual sites #845

merged 2 commits into from
Nov 16, 2023

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mattwthompson
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@mattwthompson mattwthompson commented Nov 16, 2023 •
edited

Related #783 #843

Description

Previously this silently produced garbage files; these will be implemented in the future, but explicitly erroring out is an improvement in the current state.

Checklist

  • Add tests
  • Lint
  • Update docstrings

@mattwthompson
ENH: Raise exception when writing Amber files with virtual sites
a236af4 
Previously this silently produced garbage files; these will be
implemented in the future, but explicitly erroring out is an
improvement in the current state.
@mattwthompson mattwthompson added virtual sites amber Relating to files or programs in the Amber suite labels Nov 16, 2023
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codecov bot commented Nov 16, 2023 •
edited

Codecov Report

Merging #845 (a236af4) into main (db845ef) will decrease coverage by 0.02%.
The diff coverage is 100.00%.

❗ Current head a236af4 differs from pull request most recent head 0cf361e. Consider uploading reports for the commit 0cf361e to get more accurate results

Additional details and impacted files

@mattwthompson mattwthompson marked this pull request as ready for review November 16, 2023 18:48
@mattwthompson mattwthompson merged commit f349fb7 into main Nov 16, 2023
27 of 29 checks passed
@mattwthompson mattwthompson deleted the amber-virtual-site-error branch April 16, 2024 16:16
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