Project

General

Profile

May 13 2019

Apologies

Erik, Joe

Absent

Completed since last meeting (Apr 29 2019)

  • A bit more code integrated
  • various minor docs fixes - Mark, Paul
  • progress on diagnosis on #2762 - Szilard
  • Berk's MD course - Berk, Szilard, Mark
  • gmxapi integration progress - Mark, Paul, Joe
  • memory leak fixes - Artem
  • added hook for build or project forks to describe themselves - Mark

Upcoming targets

  • SeRC annual meeting May 15-16
  • BioExcel all-hands May 20-21 - Mark to draft WP1 slides
  • NB-LIB / PRACE WP8 kickoff May 29

Progress since last meeting

  • working draft of constant pH code - Berk, Paul
  • BioExcel-2 MS6.2 user survey planning - Christian
  • CUDA buffer ops patches - Szilard, Artem
  • CUDA update patches - Artem
  • EnergyOutput tests - Artem
  • Topology data structure cleanup - Paul, Mark
  • Trajectory analysis output filters - Paul, Mark
  • Density guided sims - Christian
  • rewrite of checkpoint and restart logic, needs review - volunteers for review needed
  • extracting MPI setup from commrec setup, patches to follow next - Mark
  • WIP of Docker+k8s documentation build - Mark
  • PRACE Seasonal School June 10-13 - Erik, Rossen
  • BioExcel-2 Sardinia summer school July - Christian & Mark
  • BioExcel-2 CSC workshops - Christian