XRD Hackathon
This issue compiles information, resources, goals, and tasks for the XRD hackathon. This is subject to be modified upon discussion. The scientific topic will focus on powder diffraction, including any intensity vs. two theta scans.
Goals
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nomad-measurements-plugin
: https://github.com/FAIRmat-NFDI/nomad-measurements-
Schema (with ELN) and Parser Plugin for PowderDiffraction
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Add visualization to the ELN as a card on the overview -
Can reference a sample being measured -
Plugin that's easy to adapt and deploy in an Oasis in production and in development. -
Improve docs (in the plugin templates)
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Provide support for the most common lab source formats: -
Panalytical .xrdml
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Rigaku .rasx
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Bruker .brml
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Define metadata in results
for measurements, particularly for powder diffraction.-
method_name
inMethod
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intensity
andtwo_theta
inresults.properties.structural.diffraction_pattern
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incident_beam_wavelength
inmethod.measurements
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Add measurement Provenance Tracker
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Explore synergies with NeXus: -
Make NeXus proposal for Panalytical PowderDiffraction
xrd_pan
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pynxtools
based reader.xrdml
Panalytical parser -
Optionally filling the nexus sub-section with the .nxs content in the same entry and optionally writing the .nxs file
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Bring DATA:
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Import HTEM data -
RUFF data
Resources and Links
- Nomad-based schema schema plugin example.
- xrd-schema plugin draft with Panalytical parser
- NeXus AppDefs: NXmonopd, NXxrd
- xrayutilities I/O and more utilities used for x-ray diffraction measurements and analysis
- gsasII schema and importers for different file formats
- I/O from Carsten Richter for Bruker and Rigaku.
- xylib C++ I/O library with Python bindings reading a lot of formats.
Databases to collect data
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HTEM (related to #1296)
- All library records: https://htem-api.nrel.gov/api/sample_library/?page=10
- endpoint for libraries: https://htem-api.nrel.gov/api/sample_library/{library_index} e.g. library_index
- endpoint for samples: https://htem-api.nrel.gov/api/sample/{sample_index} e.g. sample_index = 210910
- RUFF ask for permission if we want to publish the data