diff --git a/microstructure/executive_summary_20220412_workshop.md b/microstructure/executive_summary_20220412_workshop.md new file mode 100644 index 0000000000000000000000000000000000000000..0b0349f9bf973a43cb9b2efc021f1f9a91a1a335 --- /dev/null +++ b/microstructure/executive_summary_20220412_workshop.md @@ -0,0 +1,71 @@ +# Executive summary: +Workshop on Tuesday April 12 between 13:00 and 16:00 +Present: Yue, Carola, Sebastian, Laurenz, Sherjeel, Tommaso, Sandor, Andrea, Tamás, MarkusK + +# Individual task +> For each we defined, all capital summary, urgency (1 high, 3 lower), coordinating responsible person. + +> What are our clear expectations why we invest time into describing materials (structure) at all with NeXus? + (Relevant for paper and scientific communication) + How should we extend NeXus to describe their (skeptical people) needs, self-evident that each experiment and material + should be described to relevant detail, we are convinced about it in FAIRmat, pros: open to extension, long-standing processes, + community standardization, automated documentation, ontology, verification, visualization tools + WHY NEXUS?, 1, done! + +> Description of elements and molecules (starting from smiles and inchi, mapping of atom type and position, binding topology + to string representations), how to integrate area A, expected time frame, people, coarse-grained molecular dynamics, integration of area C? + component, ionic, radical, elements, and molecules + CHEMICAL SPECIES, CROSS-AREA EXCHANGE -> make base classes out of it, 1, area A activity, Tamás, Andrea, (Sebastian) + +> Description of the sample geometry, including the geometry of individual "features" (objects) in the sample? + Description of multi-layers (which level of detail to begin with, qualitative, stacking of e.g. NXlayer base classes, or + detailed computational geometry description, i.e. a layer is a space in between two surfaces ...? + surface roughness long term perspective + SHAPE, GEOMETRY, MORPHOLOGY, 1, MarkusK + +> NXbase classes to model graph relations between elements inside NeXus or is it sufficient what comes shipped with NeXus? + NEXUS FILE CONTENT, 1, Sandor, kick-off meeting + +> Beyond crystallinity (amorphous, thermodynamic state (liquid, etc.) interfacing and/or using NeXus to describe crystal, new base classes to + describe beyond crystallinity?, information at which level, example amorphous (macroscale SAXS, atomic scale, amorphized layers STEM measurements) + use cases, different examples of collodial systems in Tamás backpack, these are statistically described + STATE OF MATTER, CONSTITUTION, 1 +> (e.g. lamellar structures, grain boundary energy), domain classification, dimensionality, all descriptors packed together + "representation of structural units, representing the organization of the units via a individual hierarchies", + (i.e. volume1 grain1, grain2 > atom_set for grain 1, etc...? + DOMAIN DESCRIPTORS, 1, Támas + +> Position of objects/illumination/beam wrt to regions-of-interest, learn and build upon the mpes or NXmx examples how to use NXtransformations, + need and how to of more abstract (geometrical?) description how objects (beam) and e.g. specimen/detector are arranged in space. + strategies how to avoid manually-written docstrings which describe the context of an NXtransformation. "super-base line depends_on" ? + CONTEXT FOR AND USE OF NXTRANSFORMATIONS, 1, Laurenz, request to have a follow up meeting + +> How to represent the length and time scales of observations, synchronicity, asynchronous, time series data not fully-overlapping, + several records monitoring the same experiment not synced via a common clock. + NXsnapshot base class for enabling collections of snapshot data, whose childs again then branch further + HANDLING TIME SERIES DATA, 3, Pepe? + +> Integration of descriptors for spatio-temporal mechanisms/phenomena during the experiment + which lead alter the state of the sample and its structure "damage" accounting, radiation damage work group, + is damage monitoring not just a case of time series data?, for sample-based description (indeed connection to HANDLING TIME SERIES), + however, in the documentation domain specific extra information can be relevant and thus should be detected (dose history, overall dose + history, or point-by-point), very experiment-specific, (Yue Sun/Sandor, pressure change history, maybe adding it to NXmonitor?). + TIME-DEPENDENT DOMAIN DESCRIPTION OF E.G. DAMAGE, 3 / CHANGE HISTORY, Sandor, (Laurenz) + +PROCEDURAL ASPECTS / ACTION POINTS / HOW TO PROCEED +> When to discuss the individual points in more detail and how to sync with implementation, half-year perspective + +> Begin with implementing NXbase classes or method-specific application definitions? + i.e. how to implement our definitions, how important to build then, when to start building them? + IMPLEMENTATION, starting from base class + +> Who would like to/should like to contribute how much to the implementation? + +> How to discuss: weekly 1pm meeting task force meeting should not be polluted with detailed discussion + about the above-mentioned points, responsible persons should invite (have a Thursday morning e.g.?), use slack + +> Use areab-appdef gitlab for storage of results and codes + +FYI: +> Next NIAC meeting, April 26th, new file formats, please come, tell how you can contribute +