Allow extra constraints in torsiondrives

MolSSI / QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).

https://molssi.github.io/QCEngine/

BSD 3-Clause "New" or "Revised" License

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Allow extra constraints in torsiondrives #440

Open jthorton opened 6 months ago

jthorton commented 6 months ago

Description

This PR allows extra constraints in torsiondrives by not overwriting those already present.

Changelog description

Torsiondrives now support other geometric style constraints.

Status

[x] Code base linted
[x] Ready to go

codecov[bot] commented 6 months ago

Codecov Report

Merging #440 (c9cc1da) into master (f5f6da3) will increase coverage by 32.32%. The diff coverage is 100.00%.

:exclamation: Current head c9cc1da differs from pull request most recent head 0e465c8. Consider uploading reports for the commit 0e465c8 to get more accurate results

Additional details and impacted files

jthorton commented 2 months ago

@loriab this is ready for review!