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Improve error mesage when attempting to extract all dummy selection. #251

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merged 1 commit into from
Feb 29, 2024

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This PR closes #250 by catching a failing search for non dummy atoms in the molecule prior to extraction. Previously this was converted to an empty list, which failed at the point we attempted to extract the empty selection from the molecule.

  • I confirm that I have merged the latest version of devel into this branch before issuing this pull request (e.g. by running git pull origin devel): [y]
  • I confirm that I have permission to release this code under the GPL3 license: [y]

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@chryswoods

@lohedges lohedges added bug Something isn't working documentation Improvements or additions to documentation exscientia Related to work with Exscientia labels Feb 26, 2024
@lohedges lohedges requested a review from chryswoods February 26, 2024 09:40
@lohedges lohedges merged commit 6414428 into devel Feb 29, 2024
@lohedges lohedges deleted the fix_250 branch February 29, 2024 09:55
lohedges added a commit that referenced this pull request Feb 29, 2024
lohedges added a commit that referenced this pull request Feb 29, 2024
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[BUG] Improve error message when attempting to extract selection that only contains dummies
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