Software Sustainability Institute

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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 indicated

slides licensed under

Software Sustainability Institute

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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

Supported by EPSRC Grant EP/H043160/1

Software Sustainability Institute

www.software.ac.uk

If we cannot be critical, we cannot be researchers

“Episodis Critics”Photo by Camilay el ArteCC-BY-NC-SA

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Software Sustainability Institute

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But systems are complex

“Paint by Particle – aerosol movement”Photo by NASA Goddard Photo and VideoCC-BY

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Software Sustainability Institute

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Algorithm

Function

Pro

gram

Library / Su

ite / Package

…

… and software is always growing

Software Sustainability Institute

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Water Swap Reaction Coordinate

A water-swap reaction coordinate for the calculation of absolute protein-ligand binding free energiesWoods CJ, Malaisree M, Hannongbua S, Mulholland AJJ. Chem. Phys. (2011) vol. 134, pp. 054114http://dx.doi.org/10.1063/1.3519057

Software Sustainability Institute

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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

TestsReview

Automation

Software Sustainability Institute

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Increase the amount

of information on the software

(without drowning in it)

increase the trust

“Social Media Information Overload”Photo by Joe Intersection ConsultingCC-BY-NC

Software Sustainability Institute

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Academic Software Should Not Suck

Courtesy of C. Titus Brownhttp://ivory.idyll.org/blog/ladder-of-academic-software-notsuck.html

Software Sustainability Institute

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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

O

DE

R

c.f.5 Stars of Linked Data (Berners-Lee)5 Stars of Online Journals (Shotton)

“Golden Star”Originally bySsolbergjCC-BY

Software Sustainability Institute

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Isn’t sharingscary?

“Scared”Photo by Capture QueenCC-BY

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Software Sustainability Institute

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There is only one thing in life worse than beingtalked about, andthat is not beingtalked about.– Oscar Wilde

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Software Sustainability Institute

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Journal of Open Research Software

http://openresearchsoftware.metajnl.com

Software Sustainability Institute

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The stigma

of sharing will disappear

“Lady and the Tramp”Photo by Joe ShlabotnikCC-BY-NC-SA

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Software Sustainability Institute

www.software.ac.ukCommunicationisn’t just questions + answers

… it’s about sharing knowledge

http://bit.ly/datasharingpanda

Software Sustainability Institute

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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.