Adding optional dagmc to docker

[shimwell]

This PR contains an updated dockerfile that allows optional building of OpenMC with DAGMC

This PR has been discussed in issue #1709 with advice from @pshriwise and @makeclean

There are a few other files to go with the updated Dockerfile.

There are three yml files that will help keep the docker images on dockerhub that contain this optional dagmc build upto date in a similar manner to #1678

This is a nice install of DAGMC as it includes some packages that speed up DAGMC such as double-down and Embree. Thanks to @makeclean for a nice sample script.

Also the use of FORTRAN is avoided in the MOAB build through the use of the DENABLE_FORTRAN option. Thanks to @bam241 for a nice example of how to do that.

[shimwell]

Just converting this to a draft as it will need updating once the DAGMC release is complete.

[pshriwise]

I pulled this Dockerfile down to try it out and it worked great. Just a few small items/questions here.

[pshriwise]

I suspect these few lines were added to ensure Python could find the pymoab module. I think a safer way to do this (for now) is to set the -DPYMOAB_PREFIX value in the CMake command or to add the installation location of pymoab to the PYTHONPATH.

This approach stems from a desire to have pymoab installed as part of the standard MOAB builds (i.e. along with the autotools/CMake steps). Someday I'd like to move this to a more standard method of installation for Python packages, but it's where that project is at for now.

[pshriwise]

I'm going to look into this more. pymoab is working just fine in the Docker image. It's nice to know that this could be a viable alternative for installing that package.

[shimwell]

Thanks for looking at the options here. I didn't get around to trying -DPYMOAB_PREFIX or PYTHONPATH yesterday but whatever you recommend or the current method sounds fine to me

[pshriwise]

So I looked into this a bit more. As it stands the Dockerfile installs pymoab a total of three times in two different locations. Once with the make command, another with install.sh, and yet again with the python setup.py install command.

There's no harm in it other than being potentially confusing or winding up importing a pymoab version you weren't expecting to if a reinstall of MOAB is performed in the image. Overall, it would be nice to simplify that so it only exists in one place. To do that there are two options I can suggest:

1. Set thePYMOAB_INSTALL_PREFIX CMake variable directly in the CMake step.

This allows you to specify the exact location to install the module. /usr/local/lib/python3.8/dist-packages in this case.

2. Install MOAB to the default location without a CMAKE_INSTALL_PREFIX. This will default to the system python modules directory for the pymoab installation.

Either of those solutions should install pymoab to the system location with the make install command.

Update: The former does not work 😞. I'd recommend installing without a CMake prefix to avoid use of the PYTHONPATH variable and install pymoab to the system python location.

[shimwell]

I can see pymoab is installing when the two -DCMAKE_INSTALL_PREFIX=\MOAB \ lines are removed from the MOAB install.

I'm wondering what to put in the next stage of the dockerfile which builds double-down, this needs to know the -DMOAB_DIR

I tried setting -DMOAB_DIR=/MOAB/build/ but this appears to have not worked in other ways.

[pshriwise]

If an installation prefix is not specified, CMake will install to /usr/local/ by default. So -DMOAB_DIR=/usr/local should do the trick.

[shimwell]

Thanks for that, appears to work just fine over here

[pshriwise]

Tried out these updates and they work great. Thanks, @shimwell!

Just a couple of minor items and this should be ready to go.

[shimwell]

Thanks Patrick, sorry for the indent mess and thanks for removing that extra DPYMOAB_PREFIX flag

[pshriwise]

Looks good, @shimwell. Thank you!