Closed mphoward closed 4 months ago
Thanks! Yes, you’re right, and I didn’t notice this. Jens probably did not port any of the MPCD code to HIP because it would not compile with polymorphism. If we still have to fix these calls, it would be best to do it with hipper rather than HIP, so I agree with merging this now (with CUDA support only) for the next release & fixing it later!
Description
This PR finalizes the reimplementation of MPCD for HOOMD 4. The changes added to this branch that haven't been in a previous PR are:
BUILD_MPCD
to matchBUILD_MD
and documenthoomd.mpcd
inBUILDING.rst
.See meta issue #775 and PRs #1580, #1655, #1681, #1689, #1690, #1691, #1712, #1714, #1734, #1737, #1741, #1763, #1778 for additional information.
Motivation and context
Resolves #775
How has this been tested?
All PRs have been tested along the way with C++ and Python tests. I additionally ran some applications with the new code and compared to HOOMD 2.9.7. The tests were: planar pressure-driven (Poiseuille) flow, planar shear (Couette) flow, and bulk diffusion of monomers. The figures below show identical results with the two versions of HOOMD.
Change log
Checklist:
sphinx-doc/credits.rst
) in the pull request source branch.