ORNL PD Software Updates

Release notes and announcements on ORNL powder diffraction software and services

March 25, 2026

Powder Diffraction AI Agent

  • The powder diffraction AI agent is under active development. Available features are,

    • Agent stays in ORNL slack workspace and SNS or HFIR users can get access to the agent. Get in touch with Yuanpeng Zhang if you want to try out.

    • Retrieve ORNL and neutron information – ORNL and neutron specific web pages are all indexed and the answer will be very specific to the ORNL and neutron scope.

    • NOMAD and POWGEN specific information retrieval.

    • POWGEN auto reduction configuration reader.

    • POWGEN temperature ramping calculator.

Completed
Agent
March 25, 2026

Powder Diffraction Data Processing

  • The pystog_cli engine for total scattering data processing now supports the uncertainty calculation for pair distribution function (PDF). The utility is available on ORNL Analysis cluster and users can also set up the utility locally – see the GitHub repo here.

  • The uncertainty calculation for PDF is not supported in the autoreduction pipeline for both NOMAD and POWGEN.

Completed
nomad powgen autored
October 21, 2025

GSAS-II Updates

  • In GSAS-II, now once we have a searched k-vector, we can use it to talk to ISODISTORT and construct compatible sub-groups.
Completed
gsasii analysis
October 21, 2025

Powder Diffraction Auto Reduction

  • POWGEN autoreduction now will write out the XML configuration file that can be loaded into the POWGEN reduction GUI in Mantid Workbench.

  • The autoreduction scripts for NOMAD (all_nom) and POWGEN (all_pg3) now takes an optional argument to specify the output directory.

  • The POWGEN autoreduction configuration backup files are not all organized into a dedicated subfolder under <IPTS>/shared/autoreduce/auto_params_backup, where <IPTS> refers to the path to the IPTS, e.g., /SNS/PG3/IPTS-32378.

  • POWGEN autoreduction routine now is able to take the container scale factor as an input parameter to deal with some cases where over- or under-subtraction of the container background is happening.

Completed
nomad powgen tools autored
September 22, 2025

NOMAD Data Comparison Tool

  • A data comparison tool made available on Analysis for NOMAD. See detailed documentation here.
Completed
nomad tools
July 18, 2025

Analysis Cluster Resources Monitor Tool Available

Completed
hardware tools monitor
July 11, 2025

Updates on Powder Diffraction Data Tools

We have several updates on the data processing and analysis for powder diffraction.

  • A batch way of data merging as one of the post-processing steps for running MantidTotalScattering reduction is added into the mts_data tool. See the documentation here (specifically, refer to the -g flag).

  • Run RMCProfile in GSAS-II. See details here.

Completed
data analysis post processing GSAS-II RMCProfile MantidTotalScattering
June 16, 2025

Updates on Absorption Pre-Calculation

We just added in the beamn height definition in the absorption pre-calculation routine (abs_pre_calc) for SNS powder diffractometers at ORNL. Meanwhile, the routine now incorporate the autoreduction configuration routine so that all necessary operations to be done regarding the autoreduction can be done with a single routine,

  • Sample information collection

  • Absorption pre-calculation

  • Autoreduction configuration

Completed
data reduction caching performance
June 02, 2025

Useful Total Scattering Data Processing Utilities

We are announcing several useful implementations regarding the neutron powder total scattering data reduction and processing.

Main Features

  • User definition of sample and container geometry for absorption correction enabled in the Mantid framework
  • A chunk-by-chunk Fourier filter routine pystog_ck made available to general users on Analysis cluster. Detailed instructions can be found here.
  • A hydrogen background removal routine is available on Analysis through mts_data. Detailed instructions can be found here.
Completed
data reduction advanced
April 24, 2025

An Experiment Monitor on the Phone

Excited to announce the release of an experiment monitor tool on the phone. See details here.

Main Features

  • A mobile instrument status monitor
  • Get notifications by setting alarm
  • Availalbe on both ios and Android phones
Completed
feature mobile monitor
February 25, 2025

A Web-based Quick Data Plotter

Excited to announce the release of a data plotter in ADDIE, addie.ornl.gov/plotter.

Main Features

  • A data plotter accessible from anywhere on the web
  • Handling several tens of data files
  • Support up to 10 different folders selection of files
  • Quick comparison between two data sets
  • Robust handling of headers
  • Minimal user inputs
Completed
feature addie general
February 18, 2025

Powder Diffraction Software Roadmap

The roadmap for powder diffraction software development at ORNL has been developed and made available here. These include,

  • Recent features available
  • Work in progress
  • Items planned to be worked on soon
  • Items in the backlog
Completed
doc plan
February 12, 2025

HFIR Estimator Tool Available

Excited to announce the release of the HFIR estimator tool in ADDIE, addie.ornl.gov/hfirestimate

Main Feature

  • Simple input
  • Powder diffraction simulator with instrument effect
  • Estimation of the uncertainty level

Stay tuned for the paper regarding the tool.

Completed
feature experiment planning addie
January 01, 2025

Archived Release Notes

Check out the archived release notes for the implemented features and capabilities of powder diffraction here.

Completed
archive