Add 2.3.0

[lilyminium]

This PR adds 2.3.0

Working repo link: https://github.com/openforcefield/ash-sage-rc2

Release link: https://github.com/openforcefield/ash-sage-rc2/releases/tag/2.3.0

Checklist

• Open a new branch or fork on this repo.
• Add the new force field file to the branch.
• Update the date in the FF files
• Update the authors in the .zenodo.json file - Details and validation info can be found here
• Check that regular and unconstrained forcefields have constraints applied and absent, respectively
• Ensure that there are no cosmetic attributes
• Visually inspect for whitespace irregularities, etc. (Importantly: Tabs should be turned into 4 spaces)
• Ensure that comments and authors are up to date
• Ensure that Bonds version="0.4", fractional_bondorder_method="AM1-Wiberg" and fractional_bondorder_interpolation="linear"
• Ensure that ProperTorsions version="0.4", fractional_bondorder_method="AM1-Wiberg" and fractional_bondorder_interpolation="linear"
• Ensure the Electrostatics scale14 value is 0.8333333333 (10 sig figs). Change it by hand if more 3's need to be added.
• Add monoatomic ion charges to the FF, just before the ToolkitAM1BCC tag
• Ensure that new FFs are loadable in newest stable release of OFF toolkit
• Draft a "version" description at the bottom of the README file in a branch or fork. A zenodo DOI link is not necessary at this stage
• Prepare the fitting tarball (or other record of the files and/or code that produced the new parameters), which is often associated with a release like this. This collection of assets should include:
  • a static copy of the data (QM and phys prop) used for the fit
  • a static copy of the scripts used for the fit
  • A file containing the environment used for the fit (like the output of conda env export)
  • Generally, anything else required to re-run the exact fit that was performed
• Open a PR to main, for example this

>>> from openff.toolkit import Molecule, ForceField
>>> ff = ForceField("openff-2.3.0.offxml")
>>> caffeine = Molecule.from_smiles("CN1C=NC2=C1C(=O)N(C(=O)N2C)C")
>>> interchange = ff.create_interchange(caffeine.to_topology())
>>> ff = ForceField("openff_unconstrained-2.3.0.offxml")
>>> interchange = ff.create_interchange(caffeine.to_topology())

[codecov-commenter]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 100.00%. Comparing base (c77361a) to head (a221683).

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[lilyminium]

Marking as draft while we wait for possible additional authors.