search

OpenFreeEnergy / feflow

Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
MIT License
13 stars 1 forks source link

Failing `test_unsampled_endstate_energies_GPU` test #63

Open mikemhenry opened 3 months ago

mikemhenry commented 3 months ago

https://github.com/choderalab/feflow/actions/runs/10568741783/job/29280367490#step:12:229

CustomBondForce -- og: 1.202564209842656, 
hybrid:                1.2026857999595004

This isn't "close enough", do we need to relax that check or do we expect an absolute difference less than 0.000122