June 17 2019¶
Completed since last meeting (June 10 2019)¶
- GPU bonded optimization (issue #2818, 'AMBER trick') - Private patch that fuses the bonded kernels submitted by Magnus.
- Next 2019 release - done June 13.
- Fix Python 3 on bs-nix-docs (Mark prepared a build job, Paul installed Python 3 on Windows slave).
- PRACE Seasonal School June 10-13
- Post-submit failing in complex.nbnxn-ljpme-LB-geometric (issue #2939) - Fix submitted, Berk will work more on this.
- Half year plan meeting to discuss what should be attempted to merge into 2020 in June.
- Lots of spamming accounts are created in Redmine.
- Paul submitted a series of patches for in-memory tpr reading and writing. Review needed. Can we ran out of memory?
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
- 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