The second event I co-organised at this year's JuliaCon
(see this article for the other) was a
Birds of Feather (BoF) discussion session
titled Building a Chemistry and Materials Science Ecosystem in Julia.
In this session Rachel Kurchin and I wanted to gather the various
stakeholders working on Julia codes for chemistry and materials simulations
and discuss possible overlaps and plan future joint efforts.
This has been the first time a meeting dedicated to this scientific field
has been conducted within the Julia community and so we were quite curious
about who would turn up.
In the end we had a pretty mixed crowd consisting
of Julia users tackling research problems in chemistry and materials
as well as plenty of maintainers of various Julia packages related to the field,
but also some veteran Julia users joined the discussion.
This mix of people provoked a rather rich and lively debate
about the perspectives of Julia in this respective field
and the 90 minutes which were given to us passed almost in an instance.
A central discussion point within the session was the need
for joint interfaces shared amongst the key packages of the ecosystem
both to leverage Julia's unique composability between the various packages
and to furthermore enhance the interoperability and lead to a good user experience.
As many have pointed out during the session, a good first step is the design
of an interface for representing the structure of the chemical system
or the material to be studied. In particular this would allow to deveop unified
approches to share data between packages, setup calculations and plainly compare
between different approaches.
Additionally annoying aspects such as file parsing, data export,
plotting or other post-processing could then be easily implemented once
using the general interface and used by everyone in the Julia community.
Naturally a time slot of 90 minutes is just about sufficient to get the
discussion started and scratch the surface, so the session has not yet yielded
However, following up from the conference the debate has definitely intensified
amongst participants and I would not be suprised if some progress will be made.
In case you are interested to participate in these developments
or plainly want to get in touch with Julia users and developers
from chemistry, molecular or materials science, here are a number of relevant resouces: