The talk focussed on ONETEP as a case study of a successful, well-written, scientific code used in materials modelling. As part of this talk, I described some general ideas related to scientific software development and proposed a few key principles which I think are vital in keeping scientific software usable and maintainable.
I have uploaded the slides for talks I presented at two recent events:
- DFT Developer Community Meeting (University College London, 9 July)
- CCP9 Young Researchers Event and Community Meeting (Park Inn Hotel, York, 18-19 July)
My talk at the DFT Developer Community Meeting focused on the DL_MG multigrid Poisson solver library, which I contribute to. The talk covered the design and implementation of the solver and its application in electronic structure calculations in vacuum and solution.
The talk at the CCP9 event was a section of a larger talk (with multiple presenters) giving a progress update on the ONETEP CCP9 flagship project. My section of the talk briefly outlined my contributions to the project so far, developing and extending hybrid and range-separated exchange-correlation functionality in ONETEP.
PDFs of the slides for both talks can be downloaded from the Work page.
I have updated the brief CV and publications list in the Work page and added slides from a recent talk I gave at the “Modelling and Measuring Water in Complex Environments” symposium at the University of Southampton. The talk covered the implicit solvent model implemented in ONETEP and our recent work further extending and developing this model. It also included some examples of large-scale applications of the solvent model using ONETEP.
I have made several additions and changes:
- Added my Ph. D. thesis to my list of publications. This can be viewed and downloaded here.
- Uploaded slides from a short talk I gave at the ONETEP Masterclass in September 2015, available on the Work page.
- Updated my brief CV, also available on the Work page.
- Updated the About section of the website to reflect my new position.