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Welcome to the Fourth Conference of Research Software Engineering, held at the University of Birmingham. For directions to and during the event, see the campus maps page.

In the Aston Webb Building near to the registration/reception desk, a cloakroom is available in room G30 along with a quiet room in G31.
Tuesday, September 17 • 12:00 - 12:25
#1B3 - Reproducible Research - Interoperable software for reproducible research

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In most research communities there is not a single, unified software-framework. Instead, researchers are presented with a collection of competing packages from which they pick and choose the functionality that they desire. Interoperability between packages is often poor, with incompatibilities between file formats, hardware, etc. This leads to brittle workflows, poor reproducibility, and lock in to specific software. For the biomolecular simulation community, our solution has been the introduction of an interoperable framework that collects together the core functionality of many packages and exposes it through a simple Python API. By not choosing to reinvent the wheel, we can take advantage of all the fantastic software that has already been written, and can easily plug into new software packages as they appear. Our software can convert between many common molecular file formats and automatically find packages available within the environment on which it is run. I will show how this allows the user to write portable workflow components that can be run with different input, on different environments, and in completely different ways, e.g. command-line, Jupyter notebook, Knime.

Speakers
avatar for Lester Hedges

Lester Hedges

Research Software Engineer, University of Bristol


Tuesday September 17, 2019 12:00 - 12:25
2. Aston Webb C Block Lecture Theatre Aston Webb Building