[Debichem-devel] Looking for a mentor -- multiscale molecular modeling package MMB (and molmodel)

[Andrius Merkys]

Dear Samuel,

Embedded 3rd party sources will most likely cause trouble in getting MMB
into Debian. Please see the recent mail thread on packaging tensorflow
[1] to get the feel. If OpenMM people do not want their software in
Debian, maybe an alternative to their neighbourlisting function could be
found?

I have little knowledge about Docker. However, I usually look inside the
Dockerfile for the clues on building the package.

Best wishes,
Andrius

[1]
https://alioth-lists.debian.net/pipermail/debian-science-maintainers/2020-March/079054.html

On 2020-02-25 16:14, Samuel Flores wrote:
> Hi Andreas and Andrius,
>
> I guess we got stalled when the OpenMM guys declined to support debian
> packages. At the time it was against my religion to fork supported
> packages, but I have had a change of heart. I really only use the
> neighborlisting function of OpenMM, and anyway I can always update the
> local fork. So what I decided to do is just add the entire OpenMM
> repository to the 3rdparty directory of my MMB git repo.  Also I put
> MMB on the MIT license to comply with Debian's guidelines. Were these
> the main stumbling blocks?
>
> In the many months since we last spoke, I have also created a docker
> container (samuelflores/mmb-ubuntu). I just set this  to compile MMB
> from the 3rdparty directory -- a simple change which hopefully will
> build soon on dockerhub. Assuming that goes well the Dockerfile should
> be a good model for compiling with apt-get. There are a couple of
> people in Prague contributing new code, and I have also taken on a
> couple of MS students so there should be advances this summer on the
> code. So in short -- the project has advanced substantially in the
> past few months and I think it is in a good place for packaging.
>
> I wonder if we can pick up the packaging project again?  Hopefully
> this will go smoothly now that things have been worked on for a while.
>
> With kind regards,
>
> Sam

-- 
Andrius Merkys
Vilnius University Institute of Biotechnology, Saulėtekio al. 7, room V325
LT-10257 Vilnius, Lithuania