michael-herbst.com My research and projects

michael-herbst.com
  • Home
  • Blog
    • Recent articles
    • Article archives
  • Research
  • Publications
  • Curriculum Vitae
  • Teaching
    • Julia day 2019
    • Advanced bash scripting 2017
    • Introduction to awk programming 2016
    • All teaching resources
  • Contact

Annual Colloquium 2017: Introduction to Bohrium

Last Thursday the PhDs of my graduate school gathered again for our self-organised mini conference, named Annual Colloquium. Having organised this event myself as well a couple of years back, I had rather mixed feelings this time, since I most likely not be around in Heidelberg for another AC.

For this reason I am very happy that the organisers gave me the chance to once again make a contribution to this great event. This time I was asked to repeat my interactive introductory talk about the Bohrium automatic parallelisation framework. I already presented about Bohrium in one of my c¼h lectures at the Heidelberg Chaostreff earlier this year and in fact this talk turned out to be very similar to the previous one.

Compared to the points mentioned in my earlier blog post, one should probably add a few things, which have changed in Bohrium in the recent months. First of all Bohrium has made quite some progress regarding the interoperability with other efforts like cython, pyopencl and pycuda for improving the performance of python scripts. In fact Bohrium and these projects can now be used side-by-side and will work together flawlessly to accelerate algorithms written in python. Along a similar line, Bohrium started to look into mechanisms, which could be used to speed up places where one would typically require a plain python for-loops. Whilst this destroys the full compatibility with numpy on the one hand, this allows on the other hand to increase performance in settings, which are hard to write only as array operations.

On top of that the recent integration into the Spack package manager makes it comparatively easy to install Bohrium on any machine (including HPC clusters) to give it a try in a production environment. See the Spack section of the Bohrium documentation for more details.

If you want to find out more about Bohrium, I suggest you read my previous post or watch the recording of my previous talk. For completeness I attach below the demonstration script I used for both Bohrium presentations.

Link Licence
Bohrium moments example script Creative Commons License
Posted on So 03 Dezember 2017 in Research.

Tags: talk conference HGS Mathcomp Bohrium parallelisation and HPC


  1. Annual Colloquium 2014

    Last Monday and Tuesday this year's most important event of the HGS Mathcomp (my graduate school) took place — the Annual Colloquium. Being part of the organising committee we stepped into the footsteps of the previous ACs and planned it as a short two-day conference with graduate students presenting their project …

    read more
    Posted on Mi 26 November 2014 in Research.

    Tags: talk conference cryptography HGS Mathcomp and computer science

Social

  • Blog articles (Atom)
  • github.com/mfherbst
  • 0000-0003-0378-7921

Recent publications

  • adcc: Toolkit for rapid development of ADC methods
  • Construction and convergence of Coulomb Sturmian basis sets at HF level
  • Polarizable Embedding Combined with the Algebraic Diagrammatic Construction
  • Towards quantum-chemical method development for arbitrary basis functions
  • PhD thesis
  • Full list of publications ...

Recent talks

  • JuliaParis: Electronic structure simulations in Julia
  • Munich: adcc and DFTK
  • Lille: Modern software development techniques
  • Full list of talks ...

Recent teaching

  • Julia day at Jussieu
  • DSA Quantenchemie 2018
  • Advanced bash scripting 2017
  • Full list of teaching ...

Blog categories

  • Chaos
  • Publications
  • Research
  • System Administration
  • Teaching
  • Uncategorised

    Blog tags

  • algebraic-diagrammatic construction
  • computer science
  • conference
  • contraction-based methods
  • convergence
  • Coulomb Sturmians
  • cryptography
  • DFTK
  • electronic structure theory
  • finite elements
  • Hartree-Fock
  • HPC
  • invited talk
  • Julia
  • lazy matrices
  • poster
  • programming and scripting
  • talk
  • theoretical chemistry
  • workshop
Powered by pelican, python and Jinja2.
Licence plate
Except where otherwise noted, content on this
site is licensed under a Attribution-ShareAlike
4.0 International Licence