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This is an internal reorganization of estimate_acint. Having separate functions for the frequency scan and the marginalization is helpful for methodological testing.

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Pull request overview

This PR refactors the estimate_acint function by extracting its internal logic into two separate private functions for better modularity and methodological testing. The main function now delegates to _scan_frequencies for the frequency scanning phase and _marginalize_properties for the marginalization phase. Additionally, the helper function _finalize_props is renamed to _finalize_properties for consistency.

Key Changes

  • Split estimate_acint into two private functions: _scan_frequencies (performs frequency cutoff scan) and _marginalize_properties (computes weighted averages)
  • Renamed _finalize_props to _finalize_properties for naming consistency

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Pull request overview

Copilot reviewed 1 out of 1 changed files in this pull request and generated 3 comments.


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@tovrstra
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@gozdetoraman Could you check whether this all makes sense in line with how we explained things in the papers? I think this better reflects how the algorithm works, and it also allows from some more validation of our assumptions. (I'll discuss this up later.)

Parameters
----------
See :func:`estimate_acint` for parameter descriptions other than `history`.
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Suggested change
See :func:`estimate_acint` for parameter descriptions other than `history`.
See :func:`estimate_acint` for parameter descriptions, except for `history`.

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gozdetoraman commented Dec 28, 2025

@gozdetoraman Could you check whether this all makes sense in line with how we explained things in the papers? I think this better reflects how the algorithm works, and it also allows from some more validation of our assumptions. (I'll discuss this up later.)

Thanks for the improvements! Indeed this matches better with the descriptions in the papers, just made some small suggestions for the docstrings.

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Thanks for the suggestions. Will merge soon.

@tovrstra tovrstra merged commit e1db5be into molmod:main Dec 28, 2025
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@tovrstra tovrstra deleted the split-estimate-acint branch December 28, 2025 12:40
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2 participants