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Add support for focused sampling with SOMD2#408

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lohedges merged 3 commits intodevelfrom
feature_focused_sampling
Jun 30, 2025
Merged

Add support for focused sampling with SOMD2#408
lohedges merged 3 commits intodevelfrom
feature_focused_sampling

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This PR modifies the SOMD2 parquet extraction code to always use the lambda values in the table, minus those used for gradients, rather than the lambda_array metadata, which has now been deprecated. This allows sampling of different lambda windows over time for restart simulations, e.g. if you want to focus much more sampling on a particular region of lambda 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 added documentation (e.g. a new tutorial page or detailed guide) 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 requested a review from mb2055 June 20, 2025 13:17
@lohedges lohedges added the enhancement New feature or request label Jun 20, 2025
@lohedges lohedges temporarily deployed to biosimspace-build June 20, 2025 13:17 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build June 20, 2025 13:17 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build June 20, 2025 13:17 — with GitHub Actions Inactive
@lohedges lohedges had a problem deploying to biosimspace-build June 20, 2025 13:17 — with GitHub Actions Failure
@lohedges lohedges temporarily deployed to biosimspace-build June 20, 2025 13:17 — with GitHub Actions Inactive
mb2055
mb2055 previously approved these changes Jun 23, 2025
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All good 👍

@lohedges lohedges had a problem deploying to biosimspace-build June 26, 2025 10:45 — with GitHub Actions Failure
@lohedges lohedges temporarily deployed to biosimspace-build June 26, 2025 10:45 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build June 26, 2025 10:45 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build June 26, 2025 10:45 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build June 26, 2025 10:45 — with GitHub Actions Inactive
@lohedges lohedges merged commit 88b02bc into devel Jun 30, 2025
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@lohedges lohedges deleted the feature_focused_sampling branch July 1, 2025 13:05
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2 participants