RSE Introduction Dr James Grant HPC User Group 22nd November 2017 Hi, I’m me

Computational Chemistry focus Validating/Benchmarking VASP: Isambard – GW4 Tier 2 HPC: Computational Chemistry focus Validating/Benchmarking VASP: Phase 1 - x86/GPU/Phi Phase 1 – Arm prototype Phase 2 – arriving 2018 Your favourite codes? Isambard

Co-ordinate group training Assist development/code review Within Bath: Co-ordinate group training Assist development/code review One-to-one training Collaborate on grant applications and projects Other

Short term aims Conduct Research Software Survey. Identify training needs. Meet with Research (Computing) Leads Describe RSE “support catalogue”

Medium term aims Develop collaborations across University. RS skills training with DC/CLT by 2018/19 Develop material to highlight benefits of RS best practise. Respond to feedback, need identified through RS survey.

Useful Links https://software-carpentry.org/ https://software.ac.uk/ http://rse.ac.uk Best practises for scientific computing: http://journals.plos.org/plosbiology/article?id=10.1371/journal.pbio.1001745 Good enough practises in scientific computing: http://journals.plos.org/ploscompbiol/article?id=10.1371/journal.pcbi.1005510 The book: Effective Computation in Physics: Field Guide to Research with Python http://shop.oreilly.com/product/0636920033424.do (Don’t be put off the title, for physics read research) http://people.bath.ac.uk/rjg20

Testing/validating code Version Control Design Testing/validating code Documentation Development tools Best practise in software development Taking time to think about Design, modularisation of code. Don’t just jump in, design code. Difference between coder/programmer and software engineer Version control, particularly with multiple-developers, multi-site development, git github, bitbucket services – used with DLMONTE, -> benefits are backups version history, see when bugs are introduced, recover a working version. Not full test driven development, gaining favour in industry, but at minimum validation cases, demonstrate code works on simple tests cases/ comparison with literature/analytic results introduced to DLMONTE Dev tools: debugging, profiling, Allinea, CrayPAT/ programming environment – without these tools debugging is printf, you are reduced to guess work on performance. || code the problem is much more difficult still, I pushed for during the Balena acquisition. Continuous integration: Automated VC and testing suite, rejects changes which break code, won’t necessarily apply to most project but useful for larger dev/remote developers, Jenkins, travis Documentation: Coding guides – consistent code Software documentation – ease of lead-in time for new developers, some industry say tdd should deprecate documentation. Auto production tools. User manual – Essential to describe functionality and useability if you want others in the community to use it. Continuous Integration