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Decouple custom parameters and additional LEaP commands #170

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merged 2 commits into from
Sep 22, 2023
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lohedges
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This PR closes #166 and closes #167.

  • 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 added documentation (e.g. a new tutorial page or detailed guide) for any new functionality in this pull request: [y/n]
  • I confirm that I have permission to release this code under the GPL3 license: [y]

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@chryswoods

@AdeleHardie: Just tagging you in since the original implementation came from a feature request from yourself here. Hopefully this still works for you. Let me know if you have any comments/suggestions.

@lohedges
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(Just killed the CI since I'll need to merge other PR's into devel first, then merge back into this, i.e. so it has the updated angle parameters in the tests.)

@lohedges lohedges temporarily deployed to biosimspace-build September 18, 2023 15:19 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build September 18, 2023 15:19 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build September 18, 2023 15:19 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build September 18, 2023 15:19 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build September 18, 2023 15:19 — with GitHub Actions Inactive
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All looks sensible. Documentation is clear :-)

@lohedges lohedges merged commit 44def0b into devel Sep 22, 2023
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@lohedges lohedges deleted the feature_167 branch September 22, 2023 10:46
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Allow user commands to reference molecule in LEaP script
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