Lily Wang

**Is your feature request related to a problem? Please describe.** A clear and concise description of what the problem is. Ex. I'm always frustrated when [...] Add a way to...

According to Chris Bayly, fitting to electric field gets better results than ESP, especially for polar molecules. It should be quite easy to add an `.electric_field` attribute to `Orientation`, which...

Re-jig BCCs to be more specific

2

## Description Re-do OpenEye BCC collection ## Status - [ ] Ready to go

BCC generation and assignment goes specific -> general

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Unlike other parameters in force field files, BCCs are generated and assigned such that the _first_ parameter matched is used. This is the opposite direction to other force field parameters,...

to_inchi() returns empty string on failure

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**Describe the bug** `"[H:5][S:3]#[N+:2][S:1][H:4]"` is a molecule that cannot be turned into an InChI due to what looks like an internal software error in the inchi code itself. However, the...

**Describe the bug** I thought this was an interesting if very low priority bug somewhere in OpenFF OpenEye communication. On some single atom ions, OpenEye generates conformer coordinates in the...

Add PR templates

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Following on from #109, this PR adds the FF Release process as a checklist in a PR template.

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

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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/ ```

Add docs on compute.json

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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...

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...