Data Management

Contact: Garrett Granroth

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 here.

Data Cataloging

An automated system flows data from the acquisition system (DAS) into the data management system via a process called “live cataloging (full size).” During this process, data are packaged and cataloged. Data are organized by facility/instrument/proposal and the portal facilitates browsing or searching for data.

The automatic cataloging of HFIR and SNS raw data enables search capabilities and easy access.

Data Preservation and Access

A copy of all raw data collected at SNS and HFIR is retained. Users are responsible for the preservation of their reduced and derived data.

Access to SNS raw data sets is restricted to the Principal Investigator (PI) identified with the unique proposal number assigned by the Integrated Proposal Tracking System (IPTS). Only the PI can request access for individuals not listed on the proposal.

Instrument Data Acquisition and Controls

Contact: Steven Hartman

Software resources are provided for controlling experiments on the instruments at HFIR and SNS. Software for the control of SNS instruments and select HFIR instruments is controlled using the Control System Studio (CSS).

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