Data Management

Contact: Garrett Granroth or Steven Hartman

Data and computing resources are provided to users at the High Flux Isotope Reactor (HFIR) and the Spallation Neutron Source (SNS) via beam line computers and a remote analysis cluster.

Getting Access to Resources

Access to HFIR and SNS computing resources requires an XCAMS User ID. When an account is created in the ORNL Guest Portal, an XCAMS user ID is issued and can be used to request access to computer resources. If you have submitted a proposal, you already have an XCAMS User ID. Log into your account to access the computer resources using your existing credentials.

If you have forgotten your password, request a password change.

As a Neutron Sciences user, you can view, analyze and download your data from our remote computing resources. Options for access are described on analysis.sns.gov, including a web interface to a workstation desktop, or using secure file transfer protocol (secureFTP) to download your data.

Access to SNS data sets stored on ORNL systems is restricted to the Principal Investigator (PI) and the proposal team identified in the Integrated Proposal Tracking System (IPTS). The PI and proposal editors can add additional members to the IPTS to allow them to access the data. (The newly added proposal team member will need to log out of any existing analysis.sns.gov sessions and log in again for the changes to take effect.) Users are responsible for the long term preservation of their data and meeting data preservation requirements of their funding agencies or publishers. 

Instrument Data Acquisition and Controls

Contact: Steven Hartman

The Instrument Data Acquisition and Controls Group in the Neutron Technologies Division provides the software, electronics and computing infrastructure for operating the neutron scattering beam lines. This includes

  • the electronics for acquiring neutron scattering data and data from other high-speed data sources
  • software for acquiring, processing and managing data
  • software and user interfaces for beam line control, experiment setup, data collection and experiment automation
  • the computing, network and data storage for data acquisition, data reduction and user remote access.

The software is built using the EPICS toolkit and Control System Studio. SNS/HFIR are active members are of the EPICS collaboration. 

Neutron Data Sciences

Contact: Garrett Granroth

Remote Analysis Service provides computer resources to assist in reducing and analyzing data acquired on the instruments. This site consists of a group of Linux machines, with sufficient memory to hold data sets and multiple cores for speed of processing. Results or data can be downloaded using the standard secure file transfer protocol (SFTP) tools described on the remote analysis service website.

High Performance Computing resources

Limited access to High Performance Computing (HPC) resources and some support for modeling and data analysis are provided for work related to data collected at HFIR and SNS. This support is for Density Functional calculations for Molecular Spectroscopy and Molecular Dynamics for Quasi Elastic scattering.

Indicate in the Instrument Selection section of your proposal in IPTS if computational support for High Performance Computing Resources for modeling and data analysis is needed, or if you have other codes that are ready to run on an HPC platform such as the Oak Ridge Leadership Computing Facility (OLCF) or the National Energy Research Scientific Computing Center (NERSC) resources.

For more information on whether HPC is applicable for your research, contact Garret Granroth.

Jupyter Notebooks

ORNL is testing Jupyter notebooks running python that are accessible at jupyter.sns.gov. There are notebooks for Neutron Imaging, Triple Axis Spectroscopy, and Monte Carlo Ray tracing with Mcvine.

Software for Data Analysis and Visualization

Software supported and developed by ORNL

Software Description Applicable Instruments
Mantid Reduction Software SNS Instruments, HFIR SANS, HB-3A
SasView SANS Analysis SANS Instruments
RefRed Reflectometry Reduction Liquid Reflectometers
Addie PDF Reduction NOMAD, POWGEN
PyVDrive Engineering Diffraction Reduction VULCAN
Javelin Diffuse Scattering Modeling TOPAZ, CORELLI, WAND
CrystalPlan Experiment planning for Single Crystal Diffractometers TOPAZ, MANDI, CORELLI, IMAGINE
NeutronPY Data analysis for Triple Axis Spectrometers Triple Axis Spectrometers
SpinWaveGenie Spin Wave Calculations Spectrometers

 

Software for which ORNL provides some support

Software Description Applicable Instruments
GSAS & EXPGUI Rietveld Refinement Powder Diffractometers
Fullprof Rietvel Refinement Powder Diffractometers
Horace Single Crystal Spectroscopy Analysis CNCS, HYSPEC, ARCS, SEQUIOA
DAVE Inelastic Analysis Software CNCS, HYSPEC, ARCS, SEQUIOA, BASIS
RMCProfile Reverse Monte Carlo for Crystalline and Disordered Material Diffractometers
Discus Single Crystal Diffuse Modeling CORELLI, TOPAZ, WAND
Paraview 3D Visualization All Instruments
Refl1D Specular Reflectometry Fitting Reflectometers
TOPAS Rietveld Refinement Powder Diffractometers

 

Other useful software

Software Description Applicable Instruments
Reslib Triple Axis Spectrometer Resolution Triple Axis Spectrometers
PDFgui Fittings of PDFS (Pair Distribution Function) NOMAD, POWGEN
Diffpy Analysis of PDFs NOMAD, POWGEN
SpinW Spin Wave Calculations Spectrometers