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Description
Move the square well to
r < 1.25
and the shoulder to1.25 <= r < 1.5
in the third statepoint in the patchy particle test.Motivation and context
Previously, the third statepoint evaluated non-zero energies only for
r < 1.0
which will never occur due to the hard sphere shape. Effectively, it was a hard sphere statepoint.How has this been tested?
I executed the workflow on Great Lakes. All patchy particle tests pass. Specifically:
Checklist:
CONTRIBUTORS.md
) in the pull request source branch.