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Merged
naik-aakash merged 7 commits into from
Jun 30, 2025
Merged

Improve calc quality analysis implementation #406

naik-aakash merged 7 commits into from
Jun 30, 2025

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@naik-aakash naik-aakash commented Jun 25, 2025 •
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Closes #403

Changes / Fixes

  1. Make the quality analysis also possible with CompleteDos objects as inputs (Should also allow us to bypass the Vasprun object serialization limitation for this PR Integrate LOBSTER apps into crystal toolkit materialsproject/crystaltoolkit#459)
  2. Dynamically determine the n_bins value based on input DOS data if the user-supplied n_bins is larger than the minimum number of data points available in specified energy interval

@naik-aakash naik-aakash added bug Something isn't working enhancement New feature or request labels Jun 25, 2025
@naik-aakash naik-aakash requested review from JaGeo and tomdemeyere June 25, 2025 10:02
@naik-aakash naik-aakash enabled auto-merge June 26, 2025 16:47
@naik-aakash naik-aakash marked this pull request as draft June 26, 2025 16:48
auto-merge was automatically disabled June 26, 2025 16:48

Pull request was converted to draft

@naik-aakash naik-aakash marked this pull request as ready for review June 27, 2025 06:29
@naik-aakash naik-aakash enabled auto-merge June 27, 2025 06:29
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naik-aakash commented Jun 30, 2025

Hi @JaGeo , this PR can be merged if there are no comments on it.

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JaGeo commented Jun 30, 2025

Hi @tomdemeyere , can you review this? Thanks!

@naik-aakash naik-aakash merged commit def4a66 into JaGeo:main Jun 30, 2025
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@JaGeo JaGeo JaGeo approved these changes

@tomdemeyere tomdemeyere Awaiting requested review from tomdemeyere

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Binning issues in cohp.analyze.Analysis

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