Keynote at Gateways 2017 Conference, Ann Arbor MI Speaker: Ian Stokes-Rees "Connecting Cyberinfrastructure Back To The Laptop" Science Gateways today are generally built to provide a web-accessible interface for a particular scientific community to access a combination of software, hardware, and data deployed in an expertly managed computing center. But what happens when the scientist wants to repatriate their data? Or perform some analysis that is not supported by the gateway? Both for the purposes of encouraging innovative workflows and serving an audience with a wide range of computational experience it is important to consider how a gateway can fit into the broader computational ecosystem of a particular researcher or research group. One simple starting point for this is to ask the question "how can the gateway connect back to the laptop?". This talk will consider how this is being done today in science gateways and present some ideas for how this could be expanded in the future.

1. Beyond the Science
Gateway
Connecting Cyberinfrastructure
Back To The Laptop
Science Gateways, Ann Arbor MI, October 2017

2. About Me
• Today: Computational Scientist at Anaconda
• Platform for Python-centric data science
• Yesterday: Postdoc and Lecturer at Harvard
• Built a science gateway for protein structure analysis
• Leveraged OSG and XSEDE
• Last Week: PhD on CERN LHCb experiment
• 2007: “A REST Model for High Throughput Scheduling in Computational
Grids”
• Last Millennium: Electrical Engineer, University of Waterloo
http://about.me/ijstokes @ijstokes

3. Abstract
Science Gateways today are generally built to provide a web-accessible interface for a
particular scientific community to access a combination of software, hardware, and data
deployed in an expertly managed computing center. But what happens when the
scientist wants to repatriate their data? Or perform some analysis that is not supported
by the gateway? Both for the purposes of encouraging innovative workflows and
serving an audience with a wide range of computational experience it is important to
consider how a gateway can fit into the broader computational ecosystem of a
particular researcher or research group. One simple starting point for this is to ask the
question "how can the gateway connect back to the laptop?". This talk will consider
how this is being done today in science gateways and present some ideas for how this
could be expanded in the future.
Slides at http://bit.ly/gateways17-beyond

4. Tetralogy
• First Book: The Story of Science Gateways (a play in three acts)
• Second Book: Going Beyond Gateways Today
• Third Book: Opportunities For Future Success
• Epilogue: Anaconda For Reproducible Science

5. The Story of Science
Gateways
(a play in three acts)

6. The Cast
Beth, a biochemist
✓Experiment design
✓Microarray equipment
✓Wet lab skills
✗Database expert
✗Computer programming
✗Linux administration
Sakina, a software engineer
✓Python
✓Web development
✓Data wrangling
✗Biology
✗Liquid chromatography
Dipesh, a devops engineer
✓Clusters & containers
✓Security
✓Storage systems
✗Application development
✗Genetics & proteomics

7. Gateways: Act I
Internet
Files
Database
Cluster
Software
Workflow
Microarray Analysis Gateway

8. • Beth focused on her science
• Worked in the wet lab
• Collected data
• Submitted it to the
Microarray Analysis Gateway
• Got back results
• Iterated
• Published paper
Success!

9. Data: Act II
Microarray Analysis Gateway
• Beth is now making heavy
use of the Gateway
• She realizes there are
some opportunities for
cross-experiment data
analysis
• The Gateway doesn’t
support this
• She’s got funding for a
postdoc who wants to
investigate further
Paul, a postdoc
Paul’s laptop

10. Data Movement
• Paul needed access to Beth’s data
• Input and output data
• Some way to access raw output data, not just web-based
graphics
• This is an exceptional request for the Gateway team
• Paul and Dipesh coordinate to repatriate the data

11. Software: Act III
• Beth has an applied mathematician colleague Claire who would
like to try out a new GPU-based numerical analysis algorithm
she has developed
• Claire needs access to parts of the Gateway’s workflow
software
• Claire and Sakina coordinate to share the software details and
the workflow

12. Reproducible Software Stack
• Workflow is coupled to Gateway framework
• Claire works from a Mac, whereas the Gateway runs on a Linux
cluster
• Installation of software and dependencies is laborious
• Claire is an experienced in writing high performance numerical
algorithms, but not RESTful APIs, web servers, and workflow
managers
• Beth and Claire want to move the
collaborative research forward but
are feeling daunted

13. Going Beyond
Gateways Today

25. Opportunities For
Future Success

27. Cloud Data Services

32. Anaconda For
Reproducible Science

33. Giving superpowers to the people
who change the world
teams

35. Conda Sandboxing Technology
• Language independent
• Platform independent
• No special privileges required
• No VMs or containers
• Enables:
• Reproducibility
• Collaboration
• Scaling
“conda – package everything”
conda
base
Python
v2.7
NumPy
v1.10
Pandas
v0.16
r
R-base
v3.4
ggplot
caret
dev
Python
v3.6
Pandas
v0.20
Jupyter
NumPy
v1.12

37. Internal
Anaconda
Repository
Publish
Fetch
DevOps Engineer
(Linux)
Production
analytics cluster
Business
Analyst (Win)
Data Lab: shared
analytics cluster
Package
Control
Authentication
Anaconda
Enterprise
Server
Computation & Data Access
Web Interface
Active Directory/ LDAP
Optional
Data
Warehouse
Anaconda Enterprise
Data Scientist
(Mac)

38. © 2016 Continuum Analytics - Confidential & Proprietary
Anaconda
Project 1 Project 2 Project 3
Project 1 Project 2 Project 3
Data Science Development Data Science Reproducibility, Development
and Deployment
Anaconda Enterprise
Container 1
Container 2
Container 3 Container 4
Anaconda Enterprise and Containers

39. © 2016 Continuum Analytics - Confidential & Proprietary

40. © 2016 Continuum Analytics - Confidential & Proprietary

47. Thank You! Questions?
• Ian Stokes-Rees, ijstokes@anaconda.com
• @ijstokes
• http://anaconda.com
• Slides at http://bit.ly/gateways17-beyond