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Add method to remove the space property from a system #338

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merged 1 commit into from
Sep 25, 2024

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This PR adds a method to BioSimSpace._SireWrappers.System to remove the space property from a system. At present this doesn't warn the user if there is more than one molecule, e.g. it's not a vacuum system. I'm happy to add this if useful. (I imagine the use case here is removing water from a box, then removing the space.)

  • 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 added a test for any new functionality in this pull request: [y]
  • I confirm that I have permission to release this code under the GPL3 license: [y]

@lohedges lohedges added enhancement New feature or request exscientia Related to work with Exscientia labels Sep 20, 2024
@lohedges lohedges requested a review from mb2055 September 20, 2024 15:30
@lohedges lohedges temporarily deployed to biosimspace-build September 20, 2024 15:30 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build September 20, 2024 15:30 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build September 20, 2024 15:30 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build September 20, 2024 15:30 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build September 20, 2024 19:01 — with GitHub Actions Inactive
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All good 👍

@lohedges lohedges merged commit 9775d91 into devel Sep 25, 2024
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@lohedges lohedges deleted the feature_remove_space branch September 25, 2024 11:17
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2 participants