In the thread below (was "Re: [OpenBabel-Devel] Google Summer of Code”) there
was some discussion of making conda binaries, for the anaconda distribution.
Pat wrote:
> Conda. The best user experience (if the binaries work), cross-OS,
> language-agnostic, and a great virtual environment. I don’t think there’s
> enough support to direct all users to conda, but it would be worth supporting
> conda binaries, mentioning it in the getting started, and hoping adoption
> grows.
For much the same reasons as his first sentence, we're trying to package
another tool (Reaction Mechanism Generator) for Conda. We’re almost there, but
one of the last dependencies is OpenBabel, so we're now making an OpenBabel
build recipe. I wrote the first Mac homebrew recipe for OpenBabel many years
ago, but haven’t really touched it since then, and am far from comfortable with
the build process.
My current impasse is the need to set $BABEL_LIBDIR and $BABEL_DATADIR
https://github.com/conda/conda-recipes/issues/309
<https://github.com/conda/conda-recipes/issues/309>
I expect when we get around to Windows build, we’ll need a lot more help.
Is this mailing list a good place to seek help? Or github? Or elsewhere?
Don’t want to spam the wrong people!
Is anyone already doing this?
Thanks,
Richard
--
Richard H. West, Ph.D. r.w...@neu.edu <mailto:r.w...@neu.edu>
Assistant Professor, Department of Chemical Engineering,
Northeastern University, 360 Huntington Ave, Boston, MA 02115
http://neu.edu/comocheng <http://neu.edu/comocheng> Phone: 617-373-5163
> On Feb 3, 2015, at 10:14 AM, Patrick Fuller <patrickful...@gmail.com> wrote:
>
> Noel's python content is great, and I think a redesign would push information
> like that to the forefront.
>
> I'm willing to migrate the website, which I can play with on a personal
> github.io <http://github.io/> fork. I think you had some experience with
> avogadro and pandoc - how did that turn out?
>
> Pat
>
> On Sun, Feb 1, 2015 at 11:43 AM, Geoffrey Hutchison
> <geoff.hutchi...@gmail.com <mailto:geoff.hutchi...@gmail.com>> wrote:
> I certainly agree with a need for a better website. Noel's user documentation
> (https://open-babel.readthedocs.org/en/latest/
> <https://open-babel.readthedocs.org/en/latest/>) gives a lot about getting
> started and using Python. If you have suggestions, it's welcome. At the
> moment, I don't have the time to do a website redesign.
>
> As far as packaging, it's not really our job to intercede with OS-specific
> packages. Debian, Ubuntu, etc. have managers and a set policy about updates
> and what to install with the main package (i.e., not scripting bindings -
> that's a separate package).
>
> Now, you mention having a more frequent release schedule. That'd be great,
> but I'd really need people to step up to help as release managers. Given 2-3
> people willing to help, we can certainly get a more concrete schedule - which
> I think would also help with your frustration at older binary packaging.
>
> So if people can provide a little help:
> - Website, possibly migrating to GitHub pages / Jekyll (i.e., re-using the
> Sphinx documentation)
> - Volunteering to serve as release managers
>
> -Geoff
>
>
>> From: Patrick Fuller <patrickful...@gmail.com
>> <mailto:patrickful...@gmail.com>>
> ...
>> In more detail:
>> I think that the complicated install / getting started process is dissuading
>> new users. This project would focus on the new user experience, particularly
>> the first 30 minutes after someone decides to try open babel. The goal
>> should be to get novice programmers properly set up and writing an
>> interesting script (an a-ha moment) in this time.This would lead to a couple
>> of sub-projects:
>>
>> Information organization. There is a ton of information in the open babel
>> website, but the home page is daunting for new users. As a good example to
>> follow, I’d point to django’s website <https://www.djangoproject.com/> -
>> there’s a big “Get Started” button right when the page loads. This is an
>> intentional choice, and described by the django founder in this talk
>> <http://pyvideo.org/video/403/pycon-2011--writing-great-documentation>.
>> Scripting as a first-class citizen. I think a tutorial should cover basic
>> tasks through the command line, C++, and python. The information is already
>> on the website, but it just needs to be presented to new users quicker.
>> Installation. A large portion of scientific coders aren’t particularly good
>> at software (see software carpentry <http://software-carpentry.org/>), and
>> don’t have the ability / desire to debug things like cmake output. There are
>> packages out there, but they’re tied to an old version of open babel and
>> don’t install everything. Hard drive space is cheap- open babel should
>> install everything through every installation method with build options to
>> disable. Approaches:
>> OS-specific package managers, e.g. brew, apt-get, yum. Maintaining all of
>> these separately is a hassle, but I’ve been told good things about effing
>> package management <https://github.com/jordansissel/fpm> as a translator.
>> Other challenges include: can’t use most recent commit (I think homebrew is
>> an exception), and doesn’t play well with virtual environments out of the
>> box.
>> Language-specific package managers, e.g. pip. It’s a hassle to compile
>> through these package managers, but they play well with language-specific
>> virtual environments and git (e.g. pip install
>> git+https://github.com/openbabel/openbabel
>> <https://github.com/openbabel/openbabel>).
>> Conda. The best user experience (if the binaries work), cross-OS,
>> language-agnostic, and a great virtual environment. I don’t think there’s
>> enough support to direct all users to conda, but it would be worth
>> supporting conda binaries, mentioning it in the getting started, and hoping
>> adoption grows.
>> Versioning. New releases every x months, and ideally a simple workflow to
>> propagate a new version to all supported package managers.
>> If I can help further, let me know.
>>
>> Pat
>>
>
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