Roadmap

Keep track of the powder diffraction software development at ORNL, covering the key features implementation & plans, project-level activities, documentation & major updates, and among others, for data reduction and analysis software.

Powder Diffraction Plan Board

The roadmap Kanban board for powder diffraction software development at ORNL is hosted on GitHub here for workload management.

To make contribution, get in touch with Yuanpeng Zhang.

Work in Progress

• User definition of sample and container geometry for absorption correction.

• Texture correction for total scattering.

  Use spherical harmonics to correct for the texture effect. This involves the correction over both the azimuthal and the polar angle. The polar angle bit is tricky as resolution effect is entangled with the potential texture effect.

• Data streaming and caching from live reduction to auto reduction for performance boosting.

  Process data on live streaming, caching to save processing time at the autoreduction stage when data is ready.

• Consistent way of producing total scattering data on NOMAD and POWGEN, using the mantidtotalscattering framework.

• Proper normalization of HB-2A data by applying proper corrections to the vanadium measurement.

New Features

• On top of the k-vector search capability, now given a k-vector, GSAS-II can communicate with isodistort for subgroups generation.

• Experimental planning tool available in ADDIE web platform for HB-2A and HB-2C at HFIR. URL: https://addie.ornl.gov/hfirestimate.

• Uniform atomic move introduced for RMCProfile package to avoid bias from the cell shape. Proceed to the RMCProfile website to download the up-to-date package.

• Local web interface for RMCProfile monitor and data & configuration visualization. Proceed to the RMCProfile website to download the up-to-date package.

Planned Items

• Give the NOMAD autoreduction configuration some default values to make sure autoreduction can still run to produce data for quick checking purpose even without the accurate information about sample and container.

• Data visualization on ADDIE web platform.

• Visualization of incommensurate magnetic structure on ADDIE web platform.

• Catch issues with livereduction and send out notifications.

  Potentially, we can also automatically restart the service once issues detected.

• Control over live reduction from monitor web interface.

• Convenient workflow for autoreduction configuration for NOMAD.

Backlog – Items on the radar but not planned yet

• Use different Q range for Fourier transform into different range of PDF.

• Workshop for Mantid training among the instrument team.

• Make livereduction and autoreduction consistent for POWGEN.

• Web page for Mantid funky commands and usage, serving as a collection of tips for Mantid usage among the team.

• Criterion for determining the change of DIFC’s, useful for checking whether calibration file from different cycles can be reused.

• Utility for checking the change of calibration constants and the number of masked pixels (and their distribution) when using diamond data with different measurement time for calibration.

• Output POWGEN autoreduction data in plain text.

  • Bragg data in d, Q and TOF spaces.

  • SofQ in .dat format & PDF in .dat format.

• Some useful routines for POWGEN configuration.

  • Tool for copy over the central configuration file and automatically bring up the editor for users to edit for a specified IPTS.

  • Parse the autoreduction json configuration file and prepare the XML file needed for manual reduction.

  • Alternative parameter for running the manual autoreduction to save output to a different folder.

• Same approach of auto and live reduction configuration on NOMAD as for POWGEN.

• Routines development on the data acquisition side.

  • Instrument control through API on command line.

  • PV monitoring.

Archive

Feb-2025

• On top of the k-vector search capability, now given a k-vector, GSAS-II can communicate with isodistort for subgroups generation.

• Experimental planning tool available in ADDIE web platform for HB-2A and HB-2C at HFIR. URL: https://addie.ornl.gov/hfirestimate.

• Uniform atomic move introduced for RMCProfile package to avoid bias from the cell shape. Proceed to the RMCProfile website to download the up-to-date package.

• Local web interface for RMCProfile monitor and data & configuration visualization. Proceed to the RMCProfile website to download the up-to-date package.

Jan-2025

• k-vector search implementation and tutorial available in GSAS-II. See the link here and here, for the case of zero and non-zero k-vector, respectively.

• Live reduction for POWGEN and NOMAD transferred successfully to dedicated virtual hosts.

Dec-2024

• Automated calibration checking implemented in monitor platform, by showcasing the alignment of diamond peaks across pixels.

• The pipeline for absorption pre-calculation which seamlessly flows into autoreduction established for NOMAD.

Nov-2024

• Reliable and error-proofing configuration for POWGEN auto and live reduction.

• Automatic packing fraction adjustment in autoreduction for NOMAD to absolute scale total scattering data.

Aug-2024

• Tutorials available for the data processing and post-processing on NOMAD. URL: powder.ornl.gov/total_scattering/data_reduction/dr_howto.html.

Jun-2024

• The second data processing workshop for total scattering held at ORNL, as the satellite workshop for the ACNS meeting. Information available here.

May-2024

• Powder diffraction software documentation website fired up. URL: powder.ornl.gov.

• Magnetic pair distribution function simulation added in ADDIE platform. URL: addie.ornl.gov/simulating_mpdf.

• Web interface for configuring POWGEN autoreduction in ADDIE. URL: addie.ornl.gov/landing_powgen.

Feb-2024

• Commensurate mcif file visualization in ADDIE web platform. URL: addie.ornl.gov/conf_viewer.

• Model-free pair distribution function analysis implemented in ADDIE web interface. URL: addie.ornl.gov/pdf_model_free.

• Automated calibration for NOMAD and POWGEN.

Jan-2024

• ADDIE web interface becomes publicly facing and the service dockerized. URL: addie.ornl.gov.

Nov-2023

• Fast absorption correction by performing the calculation with detectors groups. Unsupervised machine learning algorithm implmented for clustering detectors according to their similarity in the absorption spectra.

Aug-2023

• Neutron and X-ray calculator implemented in the ADDIE web interface. URL: addie.ornl.gov/helpsheet.

• Dynamic and informative periodic table for neutron scattering properties implemented in the ADDIE web interface. URL: addie.ornl.gov/scatteringinspector.

Jun-2023

• The first data processing workshop for total scattering held at ORNL, as the satellite workshop for the SHUG meeting. Information available here.

May-2023

• Data reduction with mantidtotalscattering implemented in ADDIE GUI interface.

• Self-scattering level checking and logging in mantidtotalscattering.

• Resonance filtering implemented in mantidtotalscattering. Useful for processing samples with resonant absorption in certain wavelength range.

Apr-2023

• Detailed documentation for mantidtotalscattering workflow is available. URL: powder.ornl.gov/total_scattering/data_reduction/princple_implementation.html.

On and Before Jan-2023

• Post processing interface for NOMAD. A dedicated GUI interface made available for post processing NOMAD data in ADDIE. This includes the capability of visualizing and merging data from banks and performing the Fourier transform usingthe pystog engine to produce the pair distribution function patterns.

• Automatic merging of data for HB-2A. For measurements with the same sample log values, like temperature, etc., we could merge all the data automatically on-the-fly.

• Event filtering for HB-2C data. We developed multiple handy routines for automated data processing and event filtering for HB-2C powder data.

• Normalization with collection time on HB-2A using HB2AReduce.

• Caching of the absorption correction for POWGEN to boost the performance.

• Detector masking algorithm implemented in the calibration process for NOMAD.

• Implementation of the absorption correction in the POWGEN data reduction GUI.

• First and second order of Placzek correction for the inelastic scattering implemented in mantidtotalscattering.

• Detailed documentation available for summarizing the workflow for absorption and multiple scattering correction. URL: powder.ornl.gov/total_scattering/data_reduction/mts_abs_ms.html.

• Implementation of multiple scattering correction using the numerical integration approach.

• Numerical integration for absorption correction with time-of-flight instruments, following the Paalman-Pings framework.

• Several useful utilities for HB-2A experiment planning implemented in the ADDIE web interface. URL: addie.ornl.gov/landing_hfir_hb2a.

  • Detector Locator

  • Detector Normalizor

  • Container Selector

• A forum for powder diffraction relevant topics discussion among the user community is available. URL: powder.ornl.gov/forum.

• Peak integration algorithm developed for HB-2C. Useful for phase transition studies.

• Robustly working data reduction GUI for both HB-2A and HB-2C.