glotzerlab / hoomd-blue

Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
http://glotzerlab.engin.umich.edu/hoomd-blue
BSD 3-Clause "New" or "Revised" License
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Implementation of LJGauss and OPP pair potential under hpmc #1889

Closed shihkual closed 4 days ago

shihkual commented 2 weeks ago

Description

See issues

Motivation and context

hpmc module hasn't provided the equivalent pair potential module in md, which are LJGauss and OPP.

How has this been tested?

Change log

  1. Add PairPotentialLJGauss.cc, PairPotentialLJGauss.h, PairPotentialOPP.cc and PairPotentialOPP.h under hpmc.
  2. Add the cpp scripts to CMakeList.txt and module.cc under hpmc.
  3. Add lj_gauss.py and opp.py under hpmc/pair
  4. Add the python scripts to __init__.py and CMakeList.txt under hpmc/pair.
  5. Add test_pair_lj_gauss.py and test_pair_opp.py under hpmc/pytest for testing the implementation of hoomd.hpmc.pair.LJGauss and hoomd.hpmc.pair.OPP.
  6. Add pytest scripts to CMakeList.txt under hpmc/pytest.

Checklist:

shihkual commented 1 week ago

pre-commit.ci autofix

shihkual commented 1 week ago

Hi @joaander @josephburkhart @tcmoore3, the PR is ready for the first-round review. Would you provide some suggestions on the PR and solutions to the failed checks? Thanks!