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Add OptiSim usage example to README#297

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mohini-aggarwal wants to merge 2 commits into
theochem:mainfrom
mohini-aggarwal:add-optisim-example
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Add OptiSim usage example to README#297
mohini-aggarwal wants to merge 2 commits into
theochem:mainfrom
mohini-aggarwal:add-optisim-example

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@mohini-aggarwal
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Adds a simple OptiSim usage example to the README.

  • Demonstrates basic usage with a synthetic dataset
  • Includes reproducibility via random seed
  • Helps new users understand how to use select_from_cluster

@PaulWAyers PaulWAyers requested review from FanwangM and Copilot and removed request for FanwangM April 24, 2026 14:27
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Pull request overview

This PR adds a minimal, reproducible README example demonstrating how to use the OptiSim distance-based subset selection method (select_from_cluster) on a synthetic dataset to help new users get started.

Changes:

  • Add an “Example” section showing how to generate a small synthetic dataset with NumPy.
  • Demonstrate initializing OptiSim and calling select_from_cluster to obtain a subset of indices.
  • Print selected indices and the resulting selection size.

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Comment thread README.md Outdated
Comment thread README.md Outdated
@mohini-aggarwal
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Thanks, I have updated the example to clarify reproducibility and that sample size is approximate due to convergence.
PR is now ready for review.

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2 participants