Tutorials and Outreach (supplement)

From DANSE

K-12 Outreach (listed by date)

January 2008:

• Two freshmen started their participation in DANSE as part of the Freshman Honors Program at Iowa State University.
• The Reflectometry subgroup presented a session on scientific computing to 4H Adventures in Science group, 8-13 year old boys and girls.

February 2008:

• The Reflectometry subgroup advertised a software position at the Joint 2008 Annual Meeting for the National Society of Black Physicists and the National Society of Hispanic Physicists.
• The Reflectometry subgroup has given a second presentation on scientific computing to 10-13 year old students at the 4H Adventures in Science program.

March 2008:

• The SANS subgroup has recruited a student from University of Puerto Rico, that will participate in the NIST SURF student program. This student recently accepted our offer, and she will join us in late May for the duration of this summer program.
• The Reflectometry subgroup moderated children’s presentations at the 4H Adventures in Science program.

April 2008:

• The Reflectometry subgroup provided support at the 2008 Maryland Day materials sciences demonstration booth.

June 2008:

• The INS subgroup supported a minority Caltech student, as a pre-frosh summer intern in a 6 week program.
• The INS subgroup has a minority female undergraduate student, working on hydrogen storage materials in a 10 week SURF program.
• A female Columbia Physics student is working in the DIFF group for the summer. Though not working directly on DANSE coding activities, she is serving as an alpha-tester.

July 2008:

• Reflectometry project members are assisting summer undergraduate research fellows when developing research software in Python.
• Two high-school students from the Institute for Educational Advancement continued summer apprenticeships at Caltech.
• A minority pre-freshman student worked with the DANSE team at Caltech

October 2008:

• The ENGD subgroup hired two undergraduate students from the PERUSE program at ISU (http://www.engineering.iastate.edu/peruse.html )-undergrad research involvement in engineering. They will work on:
  • VPython visualization tool development
  • Artificial neural network architecture and application GUI development
• The ENGD subgroup interviewed and hired another undergraduate from the Freshman Mentor Honor's program at ISU (http://www.honors.iastate.edu/current/mentor_program.php ). She will work on:
  • Documentation development using DocBook XML tools
• Brent Fultz and students from his research group participated in Grad Preview in which high-achieving underrepresented sophomores, juniors and seniors from universities across the US and Puerto Rico meet with faculty and students to discuss research.

November 2008:

• The REFL group presented a magnetics lecture to 12-16 year olds as part of 4-H adventures in science.

Community Outreach (listed by project member)

McKerns

• NCNR Software Group Seminar, Gaithersburg, MD (2007)
• DANSE Developer's Workshop, Oak Ridge, TN (2007)
• SNS Inelastic Group Seminar, Oak Ridge, TN (2006)
• XSD Scientific Software Workshop, Argonne, IL (2006)
• NOBUGS Conference, Berkeley, CA (2006)
• DANSE Project Kickoff Meeting, Pasadena, CA (2006)
• National Collaborative Research Infrastructure Strategy Overlap Workshop, Sydney, Australia (2006)
• American Conference on Neutron Scattering, St. Charles, IL (2006)
• McKerns/Lin trips to talk to instrument scientists about DANSE
• NIAC Advisory Meeting, Berkley, CA (2006) [Kienzle, McKerns]
• SNS Software Group Meeting, Oak Ridge, TN (2006) [Lin, McKerns]
• Meeting with SNS Instrument Scientists, Oak Ridge, TN (2008) [Lin, McKerns]

Fultz

• B. Fultz, "Neutron Scattering and the Entropy of Materials" Science Kickoff Talk for the DOE BES Triennial Review of Spallation Neutron Source and High Flux Isotope Reactor, Oak Ridge Tennessee, March 24, 2009.
• B. Fultz, "Developments in Neutron Scattering and the Entropy of Materials" University of New Orleans AMRI Symposium Feb. 20, 2009.
• B. Fultz, "Inelastic Neutron Scattering Studies of Material Dynamics and Thermodynamics" TMS Annual Meeting, San Francisco, Feb. 17, 2009.
• B. Fultz, "Neutron Scattering and the Entropy of Materials " Colloquium talk for the Department of Materials Science and Engineering, Univ. of Calif., Irvine, Feb. 13, 2009.
• B. Fultz, M. McKerns, M.A.G Aivazis "Technical and Management Issues in Collaborative Software Construction" NOBUGS 2008 November 3-5, 2008 in Sydney, Australia near the Australian Nuclear Science and Technology Organisation.
• B. Fultz, "Entropy, Inelastic Neutron Scattering and Computation" June 11, 2008, Spallation Neutron Source science colloquium.
• Brent Fultz participated in the Neutron Education Workshop, funded in part by the NSF, on March 27,28, 2008.
• B. Fultz, 'Collaborative Software Development,' Discussion Chair at NOBUGS 2008 November 3-5, 2008 in Sydney, Australia near the Australian Nuclear Science and Technology Organisation.
• B. Fultz, M. McKerns, M.A.G Aivazis 'Technical and Management Issues in Collaborative Software Construction' NOBUGS 2008 November 3-5, 2008 in Sydney, Australia near the Australian Nuclear Science and Technology Organisation.
• Lujan Center Workshop 'Enhanced National Capability for Neutron Scattering' San Diego, CA (2007)
• U. C. Davis Materials Science Colloquium, 'Neutron Scattering and the Entropy of Materials', Davis, CA (2007)
• B. Fultz, O. Delaire, M. Kresch, M. Lucas, T. Swan-Wood, J.L. Robertson, " Neutron Scattering and the Entropy of Materials " Hume- Rotherey Award Symposium in honor of Simon Moss, TMS Annual Meeting, Orlando FL, Feb. 28, 2007.

Lin and Keith

• Lin VNC sessions with SNS instrument scientists (2007, 2008)
• Keith "A web-deployed interface for performing ab initio molecular dynamics, optimization, and electronic structure in Fireball" (with J.R. Fennick, C.E. Junkermeier, D.R. Nelson, and J.P. Lewis), Comp. Phys. Comm. in press, 2009
• Keith "Hydrogen dynamics and nanoconfined melting in potassium intercalated graphite", Talk at the AICHE Annual Meeting, Nov 2008

Subprojects spoke on DANSE

• PDFgui demonstrated (by Thomas Proffen and the DANSE developers) 7th Canadian Powder Diffraction Workshop, Universite du Quebec a Trois-Rivieres (2007)
• SANS real-space modeling application - Biophysical Society (2007)
• ENGD effort and planned applications presented to VULCAN Instrument Development Team (IDT) (2007)
• Real-space simulation prototype presented - 81st Colloid & Surface Science Symposium (2007)
• Definitions & schedule LANSE (2007)
• Requirement & Design discussions - SciPy Conference (2007)

E. Üstündag

• presented the current status of the EngDiff effort and planned applications to the VULCAN Instrument Development Team (IDT) in February and November 2006, and April and November 2007.
• “INVERSE ANALYSIS OF NEUTRON DIFFRACTION DATA,” invited talk at the Denver X-ray Conf. (Aug. 2007).
• “Strain Anisotropy Analysis in Rietveld,” invited talk at the GSAS-II workshop at Argonne (May 2007).

S. Billinge

• S . J. L. Billinge, Nanostructure refinement and solution, XXI Congress and General Assembly of the International Union of Crystallography Osaka Japan, August 23-31 (2008).
• C. L. Farrow , Better Nanoscience through Better Software: Powder Diffraction and Local Structure, American Conference on Neutron Scattering Santa Fe NM , May 11-15 (2008).
• E. S. Božin, P. Juhas, H. J. Kim and A. S. Masadeh, Real Space Atomic Pair Distribution Function Analysis Tutorial, American Conference on Neutron Scattering Santa Fe NM , May 11 (2008).
• P. Juhas, Structure determination of multi-component systems from pair distribution function, American Crystallographic Association Meeting Knoxville TN, May 31 - June 5 (2008).
• P. Juhas, Software for structure analysis using atomic pair distribution function, 2008 Kyoto Crystallographic Computing School - ``Sharing our knowledge Kyoto Japan, August 18-23 (2008).
• P. Juhas, Nanostructure investigations using atomic pair distribution function and other direct-space methods, XXI Congress and General Assembly of the International Union of Crystallography Osaka Japan , August 23-31 (2008).
• C. L. Farrow, P. Juhas, E. S. Božin and S. J. L. Billinge, PDF vs. Rietveld analysis and Hands-on workshop on PDF analysis, 11th European Powder Diffraction Conference Warsaw Poland , September 19 (2008).
• C. L. Farrow, DiffDANSE: In the toolchest, 11th European Powder Diffraction Conference Warsaw Poland , September 19 (2008).
• W. Zhou, , 1st Annual School on Advanced Neutron Diffraction Data Treatment using the FULLPROF suite Grenoble France , Feb 11-15 (2008).
• W. Zhou C. Farrow S. Billinge, SrRietveld: Toward a Next-generation Rietveld Refinement Program, American Conference on Neutron Scattering Santa Fe NM , May 11-15 (2008).
• S. J. L. Billinge, Nanostructure refinement and solution , XXI Congress and General Assembly of the International Union of Crystallography Osaka Japan, August 23-31 (2008).
• C. L. Farrow, P. Juhas, E. S. Božin and S. J. L. Billinge, PDF vs. Rietveld analysis and Hands-on workshop on PDF analysis, 11th European Powder Diffraction Conference Warsaw Poland , September 19 (2008).
• W. Zhou C. Farrow S. Billinge, SrRietveld: Toward a Next-generation Rietveld Refinement Program, American Conference on Neutron Scattering Santa Fe NM , May 11-15 (2008).
• S. J. L. Billinge, Nanostructure refinement and solution , XXI Congress and General Assembly of the International Union of Crystallography Osaka Japan, August 23-31 (2008).
• S. J. L. Billinge, TBA , Complex and nanostructured materials for energy applications Michigan State University East Lansing MI , June 22nd - 26th (2008).
• S. J. L. Billinge, Neutrons for structural determination, Advances in Neutron Scattering APS March meeting workshop New Orleans , March 9th (2008).
• S. J. L. Billinge, Nanostructure refinement and solution from high energy diffraction data, annual meeting of the German Crystallographic Society (DGK2008) University of Erlangen Germany , March 3-6 (2008).
• S. J. L. Billinge, Nanostructure refinement and solution from the atomic pair distribution function (PDF), Workshop on Local Structure Measurements NIST Gaithersburg MD , February 20-21 (2008).
• S. J. L. Billinge, Local Structure-Property relationships in Strongly Correlated Electron Materials and Beyond, Workshop on Hard Condensed Matter and Materials Physics at NSLS-II Brookhaven National Laboratory Upton NY , February 5-6 (2008).
• S. J. L. Billinge, Total scattering and atomic pair distribution function (PDF) methods: overview , ICMR-JNCASR Winter School in Bangalore India , December 6 - December 13 (2007).
• S. J. L. Billinge, Total scattering and atomic pair distribution function (PDF) methods: theory and practice , ICMR-JNCASR Winter School in Bangalore India, December 6 - December 13 (2007).
• S. J. L. Billinge, The nanostructure problem: how can we get quantitative 3D structures from nanomaterials?, Bangalore Nano 2007 meeting Bangalore India, December 6 - December 7 (2007).
• S. J. L. Billinge, Structure solution and refinement of nanostrucures from atomic pair distribution function data , Workshop on PDF on the nanoscale European Synchrotron Radiation Facility 2007. Grenoble (France) , 22nd - 23rd October (2007).
• S. J. L. Billinge, Pair distribution function approach for characterization of nanocrystals, 5th Size-Strain Conference - Diffraction Analysis of the Microstructure of Materials Garmisch-Partenkirchen (Germany) , 7th-9th October (2007).
• S. J. L. Billinge, Local structures from powders: recent advances in atomic pair distribution function methods and modeling , Diffuse Scattering for the Masses: Local Structural Correlations in Molecular Macromolecular and Inorganic Crystals Transactions symposium of the American Crystallographic Association annual meeting Salt Lake City UT. , July 21st - 26th (2007).
• S. J. L. Billinge, TBA , Structure and Dynamics in Soft Matter and Macromolecules: from Single Molecules to Ensembles ICTP Trieste Italy , 4th-8th June (2007).
• S. J. L. Billinge, The Nanostructure Problem: structure of complex nanostructured materials , Latin American Workshop on Applications of Powder Diffraction Campinas Brazil , 18th-20th April (2007).
• S. J. L. Billinge, The Atomic Pair Distribution Function Method , Workshop on Methods of Powder Diffraction satellite to Latin American Workshop on Applications of Powder Diffraction , 16th-17th April (2007).
• S. J. L. Billinge, Structure studies of nanostructured energy related materials , MRS Symposium JJ: Functional Nanoscale Ceramics for Energy Systems San Francisco California, 9th-13th April (2007).
• S. J. L. Billinge, The nanostructure problem , Hume-Rothery Symposium on Scattering Studies and the Fundamental Properties of Materials TMS spring meeting Orlando Fl, 25th February - 1st March (2007).
• S. J. L. Billinge, Total scattering: overview , Recent Developments in Nanomaterials Joint ICTP and ICMR workshop Trieste Italy , 15th - 19th January (2007).
• S. J. L. Billinge, Total Scattering: theory , Recent Developments in Nanomaterials Joint ICTP and ICMR workshop Trieste Italy , 15th - 19th January (2007).

Running workshops to demonstrate the use of PDFfit and PDFgui:

• E. S. Božin, P. Juhas, H. J. Kim and A. S. Masadeh, Real Space Atomic Pair Distribution Function Analysis Tutorial, American Conference on Neutron Scattering Santa Fe NM , May 11 (2008).
• C. L. Farrow, P. Juhas, E. S. Božin and S. J. L. Billinge, PDF vs. Rietveld analysis and Hands-on workshop on PDF analysis, 11th European Powder Diffraction Conference Warsaw Poland , September 19 (2008).
• C. L. Farrow, DiffDANSE: In the toolchest, 11th European Powder Diffraction Conference Warsaw Poland , September 19 (2008).
• PDFgui demonstrated (by diffDANSE developers and Thomas Proffen) in May 2007 at the 7th Canadian Powder Diffraction Workshop, Universite du Quebec a Trois-Rivieres
• Wenduo Zhou traveled to SNS to discuss code requirements with PowGen3 instrument scientists Meeting Jason Hodges and Ashfia Huq, December 2007.
• Chris Farrow traveled to Bangalore, India, to attend an international winterschool on nanotechnology and nanoscience organized by the NSF funded ???? at UC-Santa Barbara, where he promoted PDFgui and SrRietveld with individuals currently using Fullprof and GSAS. There he also collected feature requests for the DiffDANSE Rietveld and PDF software packages.
• Invitation to put on a Full day PDFgui hands on tutorial workshop being held by diffDANSE developers as part of the American Conference on Neutron Scattering (ACNS) in Santa Fe, NM, May 11th 2008.
• Invitation to present PDFgui at the 2008 Kyoto Crystallographic Computing School -``Sharing our knowledge, Kyoto, Japan, August 18-23 2008. Invited presentation for Pavol Juhas.
• Invitation to talk, “Nanostructure investigations using atomic pair distribution function and other direct-space methods” for Pavol Juhas at XXI Congress and General Assembly of the International Union of Crystallography, Osaka, Japan
• Invitation to present a Full day PDFgui hands on tutorial workshop being held by diffDANSE developers as part of the European Powder Diffraction Conference in Warsaw, Poland, 19th September 2008.
• Invitation to present PDFgui and SrRietveld by Chris Farrow: “DiffDANSE: in the toolchest” at the “In the toolchest” software symposium at the European Powder Diffraction Conference in Warsaw, Poland, September 2008.

In 2007, Dr. McKerns of the DANSE project presented a discussion of the DANSE program and the use of Pyre at the Australian Research Council NCRIS [National Collaborative Research Infrastructure Strategy] meeting. The science community and the government in Australia are in the process of strategizing the best methods and practices for a nationwide networked program for research and science, considering approaches, technological requirements, and policy. Several of the attendees have become collaborators.

Austrailian National University (comment 2008) - '[SliceView] has been instrumental in allowing me to obtain unique results which had previously been inaccessible and exceedingly difficult to simulate or analyze when using other software packages.'