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WP5 development sprint 04 2020
WP5 development sprint 04-2020
• Oasys framework (based on orange) • syned: abstract descriptor of widgets (source, optical elements) • aljosa now expert to develop the code • wise: raimondi et al (2015): numerical integration of huygens-fresnel (no FFT) • -> very demanding in resources ◦ ported wise-idl code to py ◦ application: hard xray fel, grazing incidence • remote access tool based on xpra and kubernetes • runs in docker but users have access to their files • access via VUO (elettra users) • get access (RAFEC) to oasys canval in browser with screen sharing • panosc objectives for oasys: ◦ make available for other facilities ◦ interoperability ◦ documented beamlines ◦ stregthen user communities
• SimEx: start-to-end simulation for advanced light sources • current project: ◦ hydrated protein ◦ demonstrator for crystal diffraction ▸ can generate diffraction patterns ▸ WP4 tools can then analyze data ▸ gauss source generator • future projects: ◦ pmi codes not well integrated ▸ gromacs ▸ cretin ▸ refactor and improve documentation ▸ need to update tutorials, currently too difficult to get started for new users
• Transmutation project ◦ generate ions, shoot on activated material → DD reaction, produce neutrons ◦ HPL on Al foil ◦ neutron prod. scheme: M. Roth et al. (2 stage scheme) ◦ water droplets, 10-100 n/shot, 10^6..7 n/sec., isotropic emission at 2.45 MeV ◦ converter script to produce neutron distributions in openpmd format
• Presentation ELI-ALPS • DFT: Ground state material properties ↔ strong field perturbations • ASE: py environment for DFT sims (+TDDFT, quasiclass) • Nomad-db: deposit material properties db
• McStas dev team • partly involved in WP8 • monolithic software • new team, now more dedicated to panosc • mcstas script: ◦ py api to mcstas ◦ pyip supported ◦ used on beamtime, came out very flexible ◦ integrated CI (travis) ◦ HPC interface ◦ lack internal review ◦ API compatible with vinyl ◦ sims can help understand background noise • McStas: ◦ move from phragmas to functions ◦ gpu in beta (openacc) ▸ large range of speedups
• openpmd extension: ◦ now officially in beamph. extension ◦ needs mpcl/openpmd conversion tool, ess showed interest
• WP8: ◦ eneutrons migrated to ess servers (pan-learning) ◦ has simple mcstas sim interface ◦ no x-ray caps till now ◦ will soon contact us
• wishlist: ◦ vinyl server ◦ CI ◦ documented install procedure
• Carsten presents and explains the tasks according to gh issues
Mads + Zsolt in team1 Mousumi + Shervin + Andrea in team2 Carsten + Juncheng + Aljosa in team3
• Started defining the vinyl base classes, relevant gh issue: https://github.com/PaNOSC-ViNYL/pyvinyl/issues/1
• start work on abstract classes, work towards simex for now
• study paper on beamline ID23 → paper is in issues • use raytracing (faster) • contact juncheng to coordinate interface to simex ◦ use openpmd format
• work on presentation on usage of ASE • need to discuss points 4- in relevant gh issue
• nomad not a solution for temp. workflow • nomad can convert various qmd formats to own internal formats
• Make GAPD write pixelated images, so far only q,phi coordinates • Consider treatment of coherence in GAPD
• Finish pipeline to feed epoch data into mcstas