June 10 2019¶
Mark, Christian, Artem
Completed since last meeting (June 3 2019)¶
- Preparations for PRACE seasonal school
- Post-submit failing in complex.nbnxn-ljpme-LB-geometric (issue #2939) - Berk and Szilard are working more on this.
- GPU bonded optimization (issue #2818, 'AMBER trick')
- 2019.3 release planned for Friday.
- Fix Python 3 on bs-nix-docs (Joe, Paul) - Might be easier to spin up new VM for this.
- Lots of spamming accounts are created in Redmine - Needs fixing, but no solution present right now.
Progress since last meeting¶
- Cryo EM finished and up to review - Christian
- Enable static selection using selection syntax - Christian
- BioExcel-2 MS6.2 user survey is planned during summer school - Christian
- BioExcel-2 CSC workshops, all set up, applied for PRACE funding, no news yet - Christian
- Extracting MPI setup from commrec setup, patches - needs review (Paul)
- WIP of Docker+k8s documentation build, going forward but killed Marks PC - Mark
- BioExcel-2 Sardinia summer school July. Deadline: June 17 - Christian & Mark
- CUDA update/constrain unification patches waiting for review - Artem
- CUDA buffer ops patches - Szilard, Artem
- Constant pH code - working branch, code not very clean, nothing new for now - Berk, Paul
- Topology data structure cleanup - review needed - Paul, Mark
- Trajectory analysis output filters - Paul, Mark
- Paul started to split up EnergyAnalysis framework
- Paul started work on rewriting TPR IO to use serializer interface.
- Berk has working branch for always using domain decomposition - L-BGFS minimizer does not work with this