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Add external scaffold to/from json#910

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bennybp merged 17 commits into
MolSSI:mainfrom
jaclark5:scaffold
Apr 4, 2025
Merged

Add external scaffold to/from json#910
bennybp merged 17 commits into
MolSSI:mainfrom
jaclark5:scaffold

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@jaclark5
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@jaclark5 jaclark5 commented Mar 13, 2025

Description

This module will allow users to write and read a json file that can be reformed into an initial dataset before submission. This means that records are not present.

Status

  • Code base linted
  • Ready to go

Comment thread qcportal/qcportal/external/scaffold.py Outdated
@jaclark5 jaclark5 changed the title Add external scaffold to/from json and hdf5 Add external scaffold to/from json Mar 24, 2025
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Blocked by #915 and awaiting new background_add_entries.

@jaclark5 jaclark5 marked this pull request as ready for review March 28, 2025 14:41
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@bennybp I implemented background_add_entries and my tests passed! Ready for review!

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I forgot that I used deepdiff to ensure the datasets were the same, what do you think if I were to add that to the testing dependencies?

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bennybp commented Apr 4, 2025

Thanks! This will be a great feature. I just added the deepdiff deps to the conda envs (we might want to use it other places as well).

@bennybp bennybp merged commit a2a3217 into MolSSI:main Apr 4, 2025
@bennybp bennybp mentioned this pull request Apr 9, 2025
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2 participants