low turnout (6 on-site participants from outside the ICP), even though this school was focused on on-site participation (poster session with lightning talk, all online registrations from European participants were followed up by a request to participate on-site)
for next time:
make certificate of attendance conditional on filling out the satisfaction survey
mention the lightning talk in the program in a self-contained sentence (double-check with Keerthi)
send invitation to research groups
do an ESPResSo install party before the event starts
the pystencils and lbmpy tutorials need to be improved with links to the documentation (invite them to a coding day)
Tuesday: polymers and charged polymers lecture, LB tutorial on sedimentation (PR #4570, @Patrick, @JN), polymer tutorial on radius of gyration with and without charges (@Mariano, skip diffusion and hydrodynamics)
Wednesday: discuss content with Markus (@Rudolf)
Thursday: move dev meeting to 16:00 and post agenda to the mailing list
Alex S and Christian will be on a meeting from Tuesday noon to Thursday noon
2022-09-06
Summer school
only need two tutors per day: one for onsite tutorials and one for online tutorials
in case of emergency, JN, Rudolf and Julian can act as replacements
online tutorials: VS Code (if this works) or Zoom
LB sedimentation tutorial: simulation script ready, works for a 2D system
Non-bonded interactions refactoring
new interface doesn't introduce silent API changes (#4558)
unused/untested/undocumented is_active() methods will be removed
validate_params() methods will be fixed (currently they aren't called and some are broken)
internal lectures: active matter (Christoph Lohrmann), charged systems (Alex Schlaich), polymer electrophoresis or translocation in nanopores (Christian Holm), basic error estimation in observables and time series (Jean-Noël Grad), data management intro lecture + exercise with e.g. pandas (Rudolf Weeber)
scientific talks: Ulf Schiller, Andreas Hartel, Sabine Klapp
2022-04-12
ESPResSo 4.2.0 release
all features need to be checked after the feature freeze
port 4.1 scripts to 4.2 to check for regressions
send feedback to the core team
assignments
Christoph: GPU LB and swimmers
Patrick: magnetization curves
Alex: electrostatics
Ingo: EK, collision detection
Mariano: cluster analysis (script from Sebastian)
David: reaction methods
Julian: OpenGL
Lees-Edwards
particle LEbc in 4.2.0
fluid LEbc in 4.3.0
shear profile needs to be checked against analytical solutions for special cases (e.g. polymers)
Program of the 2022 summer school
new lecture: Lees-Edwards
hybrid event with 1 online tutorial group in the morning
Program of the 2023 summer school
energy materials, multiscale simulations
Tag der Wissenschaft
polymer with MIDI board
billiards game
chamber game (entropy)
PyStar for the GUI
2022-02-08
Refactoring actors as ScriptInterface classes
required to remove global variables in the core
required to replace Cython files by Python files
progress:
reaction ensemble: 90% completed (Pablo, JN)
magnetostatics: 80% completed (JN)
electrostatics: just started (JN)
lattice-Boltzmann: 100% complete in the walberla branch (Rudolf, JN)
electrokinetics: python interface in progress (Alex)
Coding day progress report
DomainDecomposition renamed to RegularDecomposition
Particle property getters implementation (ready for review)
pre-requisite for octree decomposition (MD load balancing)
walberla progress
GPU kernels implemented, macroscopic value accessors still missing
Lees-Edwards prototype mostly complete in the walberla bridge, next steps:
merge the MD part of Lees-Edwards into the python branch
then merge LB part of Lees-Edwards in the walberla branch
electrokinetics: reaction kernels to be implemented
2022-01-18
Format of the 2022 school
current plan is to hold the event onsite
postpone decision on alternative formats (online or hybrid)
if onsite: allow for small? online group for participants from further away (6-7 persons per tutor)
maybe make one "beginners"-group
maybe two different groups with different levels
formulation on what we expect from the "expert" level
Coding day
Friday, February 4th
Re-organization of the particle storage
rework particle storage such that "hot" properties are stored in a cache line
Rudolf worked on a prototype with different particle types:
current Particle struct from ESPResSo 4.2-dev (poor performance)
flat particle struct with reordered properties to optimize padding (better performance)
particle-pool where the particle only has an index to a struct-of-arrays (SoA) structure (best performance)
next step: start with abstracting particle-property access (should be done anyhow)
Rudolf will continue to tinker -> Cell-system resorts need to be reflected in the SoA
Lees-Edwards
now correctly implemented in waLBerla
next step is to integrate it in the ESPResSo waLBerla bridge