Apr 1 2019


Berk on holiday


Completed since last meeting (Mar 18 2019)

  • GROMACS 2020 release schedule announced (beta deadline September 15, Redmine target made)
  • clean up of InteractiveMD to be another model MDModule as we evolve that
  • python api patches landing
  • group scheme disabled
  • do_md and do_force cleanup
  • BioExcel D1.1 draft under control from our end, Mark to review UEDIN updates
  • densityfitting MDModule patch landed
  • ARM compiler license lost and restored
  • progress on compat::optional and compat::string_view
  • L-BFGS "fixed" courtesy of Erik and Dmitry

Upcoming targets

Decisions needed

Progress since last meeting

  • Constraints tests + GPU implementation - Artem, Mark
  • Pure-GPU MD loop draft up - Artem
  • CUDA buffer ops patches - Szilard, Berk, Mark
  • patches preparing cryo-EM refinement module - Christian
  • Planning for FEP meeting - Mark, Berk, Michael Shirts
  • BioExcel-2 periodic report - all
  • Topology data structure cleanup - Paul, depends on more cleanup
  • refactoring of module setup to prepare for more use of gmx::Options - Mark
  • migrating dump, check and mdrun to use gmx::Options (for gmxapi) - Mark