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theochem / Selector

Python library of algorithms for selecting diverse subsets of data for machine-learning.
https://selector.qcdevs.org
GNU General Public License v3.0
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Script for sampling points from 4-well potential #242

Open FarnazH opened 3 months ago

FarnazH commented 3 months ago

This contains the script for generating the figures for the paper. This is not ready for review, but I am making this PR to share the latest script with @andruizd. I will assign reviewers when the script is finalized.

codecov[bot] commented 2 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 95.20%. Comparing base (d931154) to head (3803761). Report is 34 commits behind head on main.

Additional details and impacted files [![Impacted file tree graph](https://app.codecov.io/gh/theochem/Selector/pull/242/graphs/tree.svg?width=650&height=150&src=pr&token=0UJixrJfNJ&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=theochem)](https://app.codecov.io/gh/theochem/Selector/pull/242?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=theochem) ```diff @@ Coverage Diff @@ ## main #242 +/- ## ========================================== - Coverage 96.00% 95.20% -0.80% ========================================== Files 9 9 Lines 975 1022 +47 ========================================== + Hits 936 973 +37 - Misses 39 49 +10 ``` [see 13 files with indirect coverage changes](https://app.codecov.io/gh/theochem/Selector/pull/242/indirect-changes?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=theochem)