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Communicating trust, enabling criticism Communicating Computational Research 4 April 2013, Columbia University, New York Neil Chue Hong (@ npch ) ORCID: 0000-0002-8876-7606 N.ChueHong@software.ac.uk. Where indicated slides licensed under. The Software Sustainability Institute.

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  1. Communicating trust, enabling criticismCommunicating Computational Research4 April 2013, Columbia University, New YorkNeil Chue Hong (@npch) ORCID: 0000-0002-8876-7606N.ChueHong@software.ac.uk Where indicatedslides licensed under

  2. The Software Sustainability Institute A national facility for cultivating world-class research through software • Better software enables better research • Software reaches boundaries in its development cycle that prevent improvement, growth and adoption • Providing the expertise and services needed to negotiate to the next stage • Developing the policy and tools tosupport the community developing andusing research software Better software Better research Supported by EPSRC Grant EP/H043160/1

  3. “Episodis Critics” Photo by Camilay el Arte CC-BY-NC-SA If we cannot be critical, we cannot be researchers www.software.ac.uk

  4. But systems are complex www.software.ac.uk “Paint by Particle – aerosol movement” Photo by NASA Goddard Photo and Video CC-BY

  5. … and software is always growing Function Algorithm Program Library / Suite / Package …

  6. Water Swap Reaction Coordinate A water-swap reaction coordinate for the calculation of absolute protein-ligand binding free energies Woods CJ, Malaisree M, Hannongbua S, Mulholland AJ J. Chem. Phys. (2011) vol. 134, pp. 054114 http://dx.doi.org/10.1063/1.3519057

  7. How can I trust this code? lam = Symbol("lambda") S_sym = Symbol("S") S_scl = S_sym - 4*(S_sym-1)*(lam-0.5)**2 ligand_bound_nrg_sym = Symbol("E_{ligand:bound}") ligand_bound_nrg = ligand_intraclj.components().total() + \ ligand_intraff.components().total() + \ bound_ligand_mobile.components().total(0) + \ bound_ligand_fixed_nrg swap_bound_nrg_sym = Symbol("E_{swap:bound}") swap_bound_nrg = ((S_scl) * swap_interclj.components().coulomb()) + \ swap_interclj.components().lj() + \ bound_swap_mobile.components().total(0) + \ bound_swap_fixed_nrg bound_nrg_sym = Symbol("E_{bound}") bound_nrg = bound_bound_nrg_sym + ((1-lam) * ligand_bound_nrg_sym) + (lam * swap_bound_nrg_sym) free_nrg_sym = Symbol("E_{free}") free_nrg = free_free_nrg_sym + (lam * ligand_free_nrg_sym) + ((1-lam) * swap_free_nrg_sym) total_nrg_sym = system.totalComponent() total_nrg = bound_nrg_sym + free_nrg_sym system.setComponent(total_nrg_sym, total_nrg) Openness Review Tests Automation

  8. “Social Media Information Overload” Photo by Joe Intersection Consulting CC-BY-NC Increase the amount of information on the software(without drowning in it)increase the trust

  9. Academic Software Should Not Suck Courtesy of C. Titus Brown http://ivory.idyll.org/blog/ladder-of-academic-software-notsuck.html

  10. 5 Stars of Research Software • Community • There is a community infrastructure • Open • Software has permissive license • Defined • Accurate metadata for the software • Extensible • Usable, modifiable for my purpose • Runnable • I can access and run software C R O E D • c.f. • 5 Stars of Linked Data (Berners-Lee) • 5 Stars of Online Journals (Shotton) “Golden Star” Originally bySsolbergj CC-BY

  11. “Scared” Photo by Capture Queen CC-BY Isn’t sharingscary? www.software.ac.uk

  12. There is only one thing in life worse than beingtalked about, andthat is not beingtalked about. – Oscar Wilde www.software.ac.uk

  13. Journal of Open Research Software http://openresearchsoftware.metajnl.com

  14. “Lady and the Tramp” Photo by Joe Shlabotnik CC-BY-NC-SA The stigma of sharing will disappear www.software.ac.uk

  15. Communicationisn’t just questions + answers… it’s about sharing knowledge http://bit.ly/datasharingpanda

  16. SSI Organisation • Community Engagement (Lead: Shoaib Sufi) • Fellowship Programme • Events and Roadshows • Consultancy (Lead: Steve Crouch) • Open Call for Projects / Funded Collaborations • Software Evaluation • Policy and Publicity (Lead: Simon Hettrick) • Guides and Case Studies • Best Practice and Policy • Training (Lead: Mike Jackson) • Software Carpentry (500+ students/year) • Software Surgeries • Collaboration between universities of Edinburgh, Manchester, Oxford and Southampton. 9.5 FTEs for 5 yrs supplemented by additional project funding.

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