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Refresh FTorch tutorial output for Skala 1.1 - #89

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awvwgk merged 2 commits into
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copilot/fix-stale-skala-1-0-results
Jul 9, 2026
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Refresh FTorch tutorial output for Skala 1.1#89
awvwgk merged 2 commits into
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copilot/fix-stale-skala-1-0-results

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Copilot AI commented Jul 9, 2026

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The FTorch tutorial still showed stale example output from the older Skala 1.0 flow, so the documented run no longer matched the current Skala 1.1 checkpoint and feature-loading behavior. This update brings the tutorial transcript back in line with the expected model output and feature sequence.

  • Documentation alignment

    • Replaced the outdated FTorch example output with the Skala 1.1 transcript.
    • Updated the feature-loading section to include the additional atomic-grid features that are now part of the expected flow.
  • Example output refresh

    • Corrected the displayed energy value and the downstream potential/gradient means.
    • Updated the tensor-shape examples and representative numeric values so they match the current reference output.

Copilot AI linked an issue Jul 9, 2026 that may be closed by this pull request
@awvwgk
awvwgk requested a review from szbernat July 9, 2026 10:15
Copilot AI changed the title [WIP] Fix stale Skala-1.0 results for FTorch tutorial Refresh FTorch tutorial output for Skala 1.1 Jul 9, 2026
Copilot finished work on behalf of awvwgk July 9, 2026 10:17
Copilot AI requested a review from awvwgk July 9, 2026 10:17
@awvwgk
awvwgk marked this pull request as ready for review July 9, 2026 10:21
@awvwgk
awvwgk requested review from Copilot and removed request for awvwgk July 9, 2026 10:23

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Pull request overview

Updates the FTorch Fortran integration tutorial to reflect the current Skala 1.1 runtime output, ensuring the documented transcript matches the checkpoint’s feature-loading sequence and representative numeric results.

Changes:

  • Refreshed the tutorial console transcript (feature-loading lines, tensor shapes, and sample numeric values).
  • Updated the documented XC energy value and downstream gradient mean values to match the Skala 1.1 reference run.

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Comment thread docs/ftorch.rst
Comment thread docs/ftorch.rst

@szbernat szbernat left a comment

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Verified the new output matches this tutorial, other than copilot's nitpick.

@awvwgk
awvwgk merged commit 49a6769 into main Jul 9, 2026
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@awvwgk
awvwgk deleted the copilot/fix-stale-skala-1-0-results branch July 9, 2026 11:59
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Stale Skala-1.0 results for FTorch tutorial

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