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Fix Datasets#11

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badisa merged 6 commits into
mainfrom
bugfix/fix-openfe-prep
Mar 14, 2026
Merged

Fix Datasets#11
badisa merged 6 commits into
mainfrom
bugfix/fix-openfe-prep

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@badisa

@badisa badisa commented Feb 21, 2026

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  • Fixed a bug in the preparation script that resulted in deleting waters/ions in datasets when it wasn't required.
  • Re-ran the summary to see the impact.

@badisa badisa merged commit 977ed61 into main Mar 14, 2026
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@badisa badisa deleted the bugfix/fix-openfe-prep branch March 14, 2026 22:21
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