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Scan CalcType + ScanData + Tests - #102

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coltonbh merged 3 commits into
atomsforhumanity:masterfrom
TroyNSmith:scan
Apr 21, 2026
Merged

Scan CalcType + ScanData + Tests#102
coltonbh merged 3 commits into
atomsforhumanity:masterfrom
TroyNSmith:scan

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@TroyNSmith

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  • Added Scan to the CalcType enum class
  • ScanData holds a trajectory of ProgramOutput[ProgramInput, OptimizationData]
  • ScanData.energies gives all of the optimization final energies
  • ScanData.structures gives all of the optimization final structures
  • Added test_scan_data.py with tests mirroring test_optimization_data.py

@avcopan

avcopan commented Apr 21, 2026

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@coltonbh This PR is ready for review. We want to hold off on generalizing for frozen scans for now, because we don't have a good way of testing it yet.

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Made a few small fixes and then merged:

  • Moved ScanData.model_rebuild() to outputs.py, consistent with other *Data objects that rely on ProgramOutput.
  • Removed ProgramOutput and ScanData.model_rebuild() from test file.
  • Added ScanData to StructuredData union object.

@coltonbh
coltonbh merged commit 632545d into atomsforhumanity:master Apr 21, 2026
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@avcopan

avcopan commented Apr 21, 2026

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Thanks, @coltonbh!

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@avcopan and @TroyNSmith if/when you need versioned releases of this let me know. I can release versions along the way if it makes a meaningful difference for you, or wait until the work is more complete (e.g., the frozen scan piece).

@avcopan

avcopan commented Apr 21, 2026

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@coltonbh It would be helpful to go ahead and do the versioned release!

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Released as 0.17.1. Welcome onboard as a contributor, @TroyNSmith! 🎉

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3 participants