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Add descriptors #162

Merged
merged 7 commits into from
Nov 20, 2024
Merged

Add descriptors #162

merged 7 commits into from
Nov 20, 2024

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ElliottKasoar
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@ElliottKasoar ElliottKasoar commented Nov 19, 2024 •
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Resolves #160

Almost identical implementation to that of singlepoint, with additional flags for descriptor specific options, although these are not yet parsed properly.

To do:

  • Add tests
  • Consider refactoring to make more use of overlap with singlepoint
  • Docs
    • This is missing a full tutorial in the user guide, but it would be useful to have this in sooner rather than later for use in WorkGraph testing

@ElliottKasoar ElliottKasoar self-assigned this Nov 19, 2024
@ElliottKasoar ElliottKasoar added the enhancement New/improved feature or request label Nov 19, 2024
@ElliottKasoar ElliottKasoar marked this pull request as ready for review November 19, 2024 10:56
oerc0122
oerc0122 reviewed Nov 19, 2024
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examples/calculations/submit_descriptors.py Show resolved Hide resolved
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@ElliottKasoar ElliottKasoar force-pushed the add-descriptors branch 2 times, most recently from da3ad05 to 89ad18c Compare November 19, 2024 14:34
@ElliottKasoar ElliottKasoar mentioned this pull request Nov 19, 2024
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@ElliottKasoar ElliottKasoar mentioned this pull request Nov 20, 2024
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@alinelena alinelena merged commit 6a03e15 into stfc:main Nov 20, 2024
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@ElliottKasoar ElliottKasoar deleted the add-descriptors branch November 20, 2024 09:45
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@alinelena alinelena alinelena approved these changes

@oerc0122 oerc0122 Awaiting requested review from oerc0122

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Add descriptors
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@ElliottKasoar @alinelena @oerc0122