Hi,
Not sure who is still on the list/listening, but I wanted to put this out
there. We have a meeting next week at Berkeley Lab that I am co-organizing
with the new MolSSI on JSON schema for quantum mechanics, and Geoff was
asking about finally getting the 2.0 release out of the door. Geoff and I
will both be at the meeting, along with a number of others working on
various parts of QM from the codes, to the data workflows, to databases and
visualization.
I think we have some amazing work in Avogadro 2, but it needs some polish,
and some additional features such as full support for selection. I have
also had some great ideas inspired by other projects I work on in other
domains, but have not had the time I would like to devote to implementing
them. My current plan is to spend at least four hours (and hopefully more)
on Sundays of my "spare time" when I am not traveling - if I am traveling I
will see what I can do about working on the plane.
It would be great to have discussions on the mailing list about
development, I will try to get things in to the issue tracker that I am
working on. I have updated the target release for the 1.91 milestone, and
will aim to get it tagged by the end of December.
https://github.com/openchemistry/avogadrolibs/milestone/3
I was also thinking of moving more discussion to http://discuss.avogadro.cc/
that Geoff got set up, I think it is a nicer interface than the mailing
lists, and so maybe cross-posting some of this here makes sense. I will try
to keep an eye on both, and am personally happy to use either one. Geoff
suggested June 2018 as a target for the 2.0 release, which sounds like a
good target to me.
I think this is well past due, I am still passionate about Avogadro 2, even
if I haven't devoted the time I would have liked to recently. The Avogadro
paper now has 1377 citations according to Google Scholar, which is
staggering! We also published some of the related work we have been doing
on RESTful APIs, JSON data formats, and QM,
https://doi.org/10.1186/s13321-017-0241-z
In the short term I would like to get another release out soon, we have
fixed a few bugs, and there are one or two more I would like to get to. I
will see about getting a few CI builds going again too. I think there are a
lot of exciting possibilities for Avogadro 2. Sorry if I pre-empted you
Geoff, I had been thinking about getting something out on the list for a
while and your prod helped spur me on.
I will still be looking for ways that we might get funding to extend
Avogadro 2 in bigger ways, but will try to put in a minimum of time on my
side from weekends where possible. It was fantastic to be a big part of
Avogadro development, and I hope we can continue pushing the project
forward.
Best wishes,
Marcus
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