Thanks for checking it out!
I based the image on the official python 3 image. It isn't a 'system' python, but rather the python that the python folks installed. I felt safer using that because I'm not a python expert. But, it doesn't matter to me - using miniconda is fine. Basing the image on OpenMPI or on an NVIDIA gpu-enabled image might be better long-term.
I didn't run tests other than those two tests of my own, and I had to tweak a little to get those to work. I would be surprised if there aren't other problems here and there, or in lots of places.
:-) Lachele
Dr. B. Lachele Foley
Associate Research Scientist
Complex Carbohydrate Research Center
The University of Georgia
Athens, GA USA
lfoley.uga.edu
http://glycam.org
________________________________
From: Hai Nguyen <nhai.qn.gmail.com>
Sent: Wednesday, October 12, 2016 9:31:30 PM
To: AMBER Developers Mailing List
Subject: Re: [AMBER-Developers] Docker Image for AmberTools
On Wed, Oct 12, 2016 at 11:52 AM, B. Lachele Foley <lfoley.ccrc.uga.edu>
wrote:
> It was more work than I thought, but not as bad as it could have been. I
> got it to work for at least a tleap build and a sander.MPI minimization.
>
>
> After installing docker, issuing the command:
>
>
> docker run lachele/ambertools
>
>
> ...should reward you with a usage message.
>
>
> See the repo below to find out how I built the image and to re-run my
> examples.
>
>
> https://github.com/Lachele/docker_AT
>
>
> git clone https://github.com/Lachele/docker_AT.git
>
> Some of my workarounds are clunky. Feel free to assist with de-clunking.
>
> If you like it a lot, it could move to a more official space. If you hate
> it, I can delete it.
>
>
I just tried and looks good to me
Very minor point (if we ever want to make it official): We should install
python3.5 (or 2.7) from miniconda (vs system python):
*sh ./AmberTools/src/configure_python --version 3 # then do not need to
specify --with-python flag*
cheers
Hai
>
> :-) Lachele
>
> Dr. B. Lachele Foley
> Associate Research Scientist
> Complex Carbohydrate Research Center
> The University of Georgia
> Athens, GA USA
> lfoley.uga.edu
> http://glycam.org
> _______________________________________________
> AMBER-Developers mailing list
> AMBER-Developers.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber-developers
>
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Received on Wed Oct 12 2016 - 22:30:02 PDT
