qca-dataset-submission

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exec-lifecycle is using an option that will be deprecated soon

2

From https://github.com/openforcefield/qca-dataset-submission/actions/runs/9525481637/job/26259673465?pr=356 -- ``` Warning: The `set-output` command is deprecated and will be disabled soon. Please upgrade to using Environment Files. For more information see: https://github.blog/changelog/2022-10-11-github-actions-deprecating-save-state-and-set-output-commands/ ```

lilyminium

Add docs on compute.json

3

There's very little existing documentation on `compute.json` and how to use it (a search of the readme and issues didn't get me any results). As a result it's not clear...

lilyminium

In the case where there's a validation error (e.g. `openff.qcsubmit.exceptions.DatasetInputError: The datasets have errors please see report for details`), it would be very helpful to pass through or print any...

lilyminium

Switch over to full GraphQL

5

Fixes #370, I think. This PR stops using PyGithub entirely and switches over to using GraphQL directly. It's not strictly necessary since the only issue with PyGithub was to do...

lilyminium

Nagl2 ddx defaultsettings

3

## New Submission Checklist - [x] Created a new folder in the submissions directory containing the dataset - [x] Added `README.md` describing the dataset see [here](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2020-03-26-OpenFF-Gen-2-Torsion-Set-6-supplemental-2) for examples - [x]...

amcisaac

Update automation for new GH project boards

3

Something about lifecycle management actions is currently failing with the following error. I'm able to reproduce locally. ``` Run python ./management/lifecycle.py --states "Error Cycling" --set-priority --set-computetag python ./management/lifecycle.py --states "Error...

j-wags

Release sage 2.1.0

1

Contains both opt and torsion drives for Sage 2.1.0 ## New Submission Checklist - [X] Created a new folder in the submissions directory containing the dataset - [X] Added `README.md`...

jaclark5

Release sage 2.0.0 opt/torsion

7

## New Submission Checklist - [X] Created a new folder in the submissions directory containing the dataset - [X] Added `README.md` describing the dataset see [here](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2020-03-26-OpenFF-Gen-2-Torsion-Set-6-supplemental-2) for examples - [X]...

jaclark5

Scaffold in Validation CI

1

QCFractal scaffold is not assessed in validation CI and must be skipped

jaclark5

Incorrect dataset names

2

The following dataset names are incorrect in the top-level README table and the directory READMEs: - OpenFF Gen 2 Optimization Dataset Protomers v1.0 (should be "OpenFF Gen2 Optimization Dataset Protomers...

lilyminium