Vladimir
Thank you very much for this contribution.
I quite agree that docker can be a very useful technology for testing NWChem.
Do you plan to put this dockerfile on github?
By the way, because the OpenBLAS library shipped with Ubuntu 14.04 uses 32-bit integers, I belive the following changes should be applied to the dockerfile
--- nwchem66.dockerfile.org 2016-10-27 09:32:27.584628422 -0700
+++ nwchem66/nwchem66.dockerfile 2016-10-27 09:33:08.364865247 -0700
@@ -42,6 +42,8 @@
ENV PYTHONHOME="/usr"
ENV USE_PYTHONCONFIG=Y
ENV BLASOPT="-L/usr/lib/openblas-base -lopenblas"
+ENV BLAS_SIZE=4
+ENV USE_64TO32=y
ENV LIBRARY_PATH="$LIBRARY_PATH:/usr/lib/openblas-base"
ENV USE_MPI=y
ENV USE_MPIF=y
@@ -56,7 +58,7 @@
ENV FC=gfortran
WORKDIR ${NWCHEM_TOP}/src
-RUN make clean && make nwchem_config && make
+RUN make clean && make nwchem_config && make 64_to_32;make
WORKDIR ${NWCHEM_TOP}/contrib
RUN ./getmem.nwchem
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