[Debichem-devel] Report from 2015 conferences

[Michael Banck]

Hi,

this is a long-delayed report about the conferences I went to last
summer (besides DebConf, organizing which in retrospective burnt me out
quite a bit so I did not get around finishing this report sooner).

0. Debichem Poster

I created a Debichem poster for presentation at EUCO-CC and STC.  That
involved creating a logo, and some research on how to present the
computational chemistry capabilities of Debichem packages (as that was
the main target audience). I plan to commit it to subversion/git at some
point in case somebody is interested in it.

1. CP2K Developer Meeting (Zurich, August 31st)

As a prelude, I was invited to the CP2K developer meeting in Zurich. As
a CP2K workshop was happening at ETH Zurich at the same time, quite a
few CP2K developers were in town so they decided to have a face-to-face
meeting.  Acknowledging the packaging work, they invited Dominik
Mierzejewski from Fedora and me.  I gave a short talk about Debichem and
CP2K[1], and Dominik did the same for Fedora. Several integration issue
were discussed, especially with ELPA. There was also some discussion
about moving the CP2K wiki to a hosted machine and using Letsencrypt
(which has happened since), and about a sting paper against FLOSS ("What
Is the Price of Open-Source Software?") in which CP2K was mentioned and
which was issued by some competing groups[2]. No concrete action has
happened on that so far, though.

2. EUCO-CC (Fulda, August 31st-September 3rd)

Due to the CP2K developer meeting I missed the first day of the 10th
European Conference on Computational Chemistry[3].  I presented a poster
about Debichem[4, 5] on the second day.  I was very pleased with the
amount of feedback, a lot of the passer-bys knew about Debian when I
asked them, and quite a few thanked me for our work.  Most however had
not heard of Debichem before and believed it to be a new product or
something, not a pure blend, so I had a bit of trouble explaining what
exactly it is.  I usually told them that it is collaborate effort to get
high-quality chemistry software into Debian and that all the packages I
mentioned on the poster are available to Debian (and by extension)
Ubuntu users. I also had a chat with a few developers of Free Software
packages about getting their work into Debichem, but nothing has come up
about that so far. Over lunch, I had a conversation with Jürg-Rüdiger
Hill (upstream of the viewmol package) from Scienomics. They are doing
something similar to Debichem on a commercial basis and are using
largely overlapping packages as plugins for their GUI[6].  I still have
to follow-up with him whether any collaboration would be possible.

3. STC (Potsdam, September 20th-September 24th)

The Symposium on Theoretical Chemistry[7] is more targetted at method
development and fundamental research than EUCO-CC (which is more
application-related).  I presented a slightly updated version of the
Debichem poster[8].  Again, a lot of people who passed by knew about
Debian and said they were using (some of) our packages in their
research, but were mostly unaware of Debichem itself.  I had a longer
discussion with a participant who wrote some code for reaction kinetics
a long time ago and is facing retirement (and thus his code facing
obscurity) now, so was thinking about open sourcing it. It has to be
said that the majority of the talks presenting methods, codes or
algorithms were based on proprietary codebases.

4. Acknowledgements

Travel to Zurich has been paid for by the University of Zurich. Debian
has agreed to cover parts of the registration fee for EUCO-CC. The
University of Kiel has kindly printed the STC2015 version of the
Debichem poster.

[1] http://people.debian.org/~mbanck/debichem_cp2k.pdf

[2] http://pubs.acs.org/doi/abs/10.1021/acs.jpclett.5b01258

[3] http://www.euco-cc-2015.org/

[4] https://people.debian.org/~mbanck/debichem_eucocc2015.pdf

[5] https://twitter.com/mbanck/status/638700342612520960

[6] http://scienomics.com/products/quantum

[7] http://tcb16.chem.uni-potsdam.de/cms/wordpress/

[8] https://people.debian.org/~mbanck/debichem_stc2015.pdf