Hi Joey,
It looks like there's a dependency conflict in there somewhere that conda
is unable to resolve.
Unsurprisingly, it looks like at least part of the problem here is the
version of boost. The rapids environment that you are using has boost 1.70
installed (and that's probably a dependency of some other package in the
environment), but the 2020.03 rdkit builds from conda-forge requires boost
1.72.
I was able to make things work by simplifying your dockerfile and letting
conda install the most recent compatible version of the RDKit (in this case
that ends up being 2019.09.3):
FROM rapidsai/rapidsai:0.12-cuda10.1-runtime-ubuntu18.04
ARG ENVNAME=rapids
ENV ENVNAME=$ENVNAME
#RUN source activate $ENVNAME && \
# conda install boost>='1.72.0,<1.72.1.0a0' cairo>='1.16.0,<1.17.0a0'
freetype>='2.9.1,<3.0a0' libgcc-ng>='7.3.0' libstdcxx-ng>='7.3.0'
numpy>='1.14.6,<2.0a0' pandas pillow pycairo python>='3.7,<3.8.0a0'
python_abi='3.7.* *_cp37m' six
RUN source activate $ENVNAME && \
conda list && \
conda install rdkit
I hope this helps,
-greg
On Wed, Jun 3, 2020 at 10:43 PM Storer, Joey (J) <jwsto...@dow.com> wrote:
> Hi,
>
>
>
> I am trying to run the following Docker file and the container fails to
> install rdkit. Other incarnations install either the 2019 version or even
> the 2017 version.
>
>
>
> *#*
>
> *FROM rapidsai/rapidsai:0.12-cuda10.1-runtime-ubuntu18.04*
>
>
>
> *ARG ENVNAME=rapids*
>
> *ENV ENVNAME=$ENVNAME*
>
>
>
> *RUN source activate $ENVNAME && \*
>
> * conda install boost>='1.72.0,<1.72.1.0a0' cairo>='1.16.0,<1.17.0a0'
> freetype>='2.9.1,<3.0a0' libgcc-ng>='7.3.0' libstdcxx-ng>='7.3.0'
> numpy>='1.14.6,<2.0a0' pandas pillow pycairo python>='3.7,<3.8.0a0'
> python_abi='3.7.* *_cp37m' six*
>
>
>
> *RUN source activate $ENVNAME && \*
>
> * conda install "rdkit=2020.03.2=py37hdd87690_0"*
>
>
>
> *#*
>
>
>
> Any advice on getting RDKit into a Rapids/Ubuntu Docker container?
>
>
>
> Thanks!
>
> Joey Storer (Dow, Inc.)
> _______________________________________________
> Rdkit-discuss mailing list
> Rdkit-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>
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