add dockerfile for docker image with dagmc, openmc, pyne and fusion-material-db #11
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dockerfiles/pyne_dag_openmc
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| ENV EMBREE_INSTALL_DIR=$HOME/EMBREE/ | ||
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| # MOAB variables | ||
| ENV MOAB_TAG='5.3.0' |
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I'm pretty sure we should be using a newer MOAB, no?
dockerfiles/pyne_dag_openmc
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| ENV DD_INSTALL_DIR=$HOME/Double_down | ||
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| # DAGMC variables | ||
| ENV DAGMC_BRANCH='v3.2.3' |
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Probably want a newer DAGMC 3.2.4
dockerfiles/pyne_dag_openmc
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| # HDF5 stuff | ||
| ENV HDF5_BUILD_DIR=/root/build/hdf5 | ||
| ENV HDF5_INSTALL_DIR=/opt/hdf5 |
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Add an HDF5 version string as a variable as well?
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updated to use package manager install
dockerfiles/pyne_dag_openmc
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| ARG openmc_branch=develop | ||
| ENV OPENMC_REPO='https://github.com/openmc-dev/openmc' | ||
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| ENV DAGMC_INSTALL_DIR=$HOME/DAGMC/ |
dockerfiles/pyne_dag_openmc
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| ENV DAGMC_BRANCH='v3.2.3' | ||
| ENV DAGMC_REPO='https://github.com/svalinn/DAGMC' | ||
| ENV DAGMC_INSTALL_DIR=$HOME/DAGMC/ | ||
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Does it make sense to add a block for OpenMC and PyNE here with relevant version strings, etc?
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@anu1217 pointed out that mbconvert didn't work in this previously, updated with inspiration from @connoramoreno to get HDF5 from the debian package manager. |
dockerfiles/pyne_dag_openmc
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| && make 2>/dev/null -j${cores} install \ | ||
| && rm -rf ${DAGMC_INSTALL_DIR}/DAGMC ${DAGMC_INSTALL_DIR}/build | ||
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| # clone and install openmc |
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Incredibly pedantic point: All the other comments are "Clone", but this one is "clone"
dockerfiles/pyne_dag_openmc
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| @@ -0,0 +1,142 @@ | |||
| FROM debian:bookworm-slim | |||
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| ENV cores=18 | |||
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Should this be a build argument instead? Not guaranteed that all users will have 18 cores available
| && cd pymoab && bash install.sh \ | ||
| && python setup.py install \ | ||
| && python -c "import pymoab" \ | ||
| && ldconfig |
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Might be helpful to add a comment for what this line is useful for (for posterity)
dockerfiles/pyne_dag_openmc
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| RUN mkdir -p ${HOME}/OpenMC && cd ${HOME}/OpenMC \ | ||
| && git clone --shallow-submodules --recurse-submodules --single-branch -b ${OPENMC_BRANCH} --depth=1 ${OPENMC_REPO} \ | ||
| && mkdir build && cd build \ | ||
| && cmake ../openmc \ | ||
| -DCMAKE_CXX_COMPILER=mpicxx \ | ||
| -DOPENMC_USE_MPI=on \ | ||
| -DHDF5_PREFER_PARALLEL=on \ | ||
| -DOPENMC_USE_DAGMC=ON \ | ||
| -DCMAKE_PREFIX_PATH=${DAGMC_INSTALL_DIR} \ | ||
| && make 2>/dev/null -j${cores} install \ | ||
| && cd ../openmc && pip install .[test,depletion-mpi] \ | ||
| && python -c "import openmc" |
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Can help with organization to have multiple build layers, separating dependencies from core software
| RUN ./pyne/scripts/nuc_data_make | ||
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| RUN git clone https://github.com/svalinn/fusion-material-db.git | ||
| ENV PYTHONPATH=$PYTHONPATH:$HOME/opt/fusion-material-db/material-db-tools |
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| ENV PYTHONPATH=$PYTHONPATH:$HOME/opt/fusion-material-db/material-db-tools | |
| ENV PYTHONPATH="" | |
| ENV PYTHONPATH=$PYTHONPATH:$HOME/opt/fusion-material-db/material-db-tools |
Either define the variable before or get rid of the line
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Yikes! Won't this remove default values of PYTHONPATH?
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The PYTHONPATH is empty by default, docker gives a build warning about using an undefined variable as written, this suggestion is to resolve the warning. Another alternative would be to just do
ENV PYTHONPATH=$HOME/opt/fusion-material-db/material-db-tools
But I think I like defining PYTHONPATH as an empty string elsewhere so we can maintain the convention of appending all additions to PYTHONPATH to itself. Not a big deal since we only add one thing to it in this dockerfile, but if more things needed to be added it would be convenient to not worry about whether you are changing the first place it is declared.
Or we could just ignore the warning.
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Just checking but we don't want to build the docker file with any cross sections? |
I find myself sharing this dockerfile around, and figured it might be good to include it in a repository somewhere. It builds DAGMC, OpenMC, and PyNE together which may be useful for some folks. Additionally it includes the fusion-material-db since that's the reason I needed to have PyNE.