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Fix the patchy particle test. #88

Merged
merged 7 commits into from
Mar 13, 2024
Merged

Fix the patchy particle test. #88

merged 7 commits into from
Mar 13, 2024

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joaander
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@joaander joaander commented Mar 6, 2024

Description

Move the square well to r < 1.25 and the shoulder to 1.25 <= 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:

  1. The third statepoint now has a pressure different from a hard sphere pressure.
  2. NVT and NPT agree.
    patchy_particle_pressure_compare_density0 6_temperature3 0_pressure2 125_chi1 0_4096particles_epsilonrepulsive-1 0

Checklist:

@joaander joaander requested a review from tcmoore3 March 6, 2024 17:47
@joaander joaander marked this pull request as ready for review March 6, 2024 17:47
@joaander joaander requested review from a team and SchoeniPhlippsn and removed request for a team March 6, 2024 17:48
@joaander joaander merged commit 1461b87 into trunk Mar 13, 2024
2 checks passed
@joaander joaander deleted the fix-patchy-particle-test branch March 13, 2024 13:10
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2 participants