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Add support for aligning principal axes of system to solvent box #143

Merged
merged 1 commit into from
Jul 26, 2023
Merged

Add support for aligning principal axes of system to solvent box #143

merged 1 commit into from
Jul 26, 2023

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lohedges
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This PR closes #139 by adding support for aligning the system's principal axes to those of the solvent box.

  • 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: [n] (I've tested via the notebook demos and tutorial suite.)
  • I confirm that I have added documentation (e.g. a new tutorial page or detailed guide) for any new functionality in this pull request: [y] (API docs.)
  • I confirm that I have permission to release this code under the GPL3 license: [y]

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@chryswoods

@lohedges lohedges requested a review from chryswoods July 25, 2023 14:31
@lohedges lohedges temporarily deployed to biosimspace-build July 25, 2023 14:31 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build July 25, 2023 14:31 — with GitHub Actions Inactive
@lohedges lohedges added the enhancement New feature or request label Jul 25, 2023
@lohedges lohedges temporarily deployed to biosimspace-build July 25, 2023 14:31 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build July 25, 2023 14:31 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build July 25, 2023 14:31 — with GitHub Actions Inactive
chryswoods
chryswoods approved these changes Jul 25, 2023
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@chryswoods chryswoods left a comment

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I like how you've added this via an is_aligned flag :-)

@lohedges lohedges merged commit 10d39ec into devel Jul 26, 2023
@lohedges lohedges deleted the feature_139 branch July 26, 2023 08:07
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@chryswoods chryswoods chryswoods approved these changes

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Successfully merging this pull request may close these issues.

Align Principal Axes of the system to the coordinate axes prior to solvation
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@lohedges @chryswoods