fedora sockets images for nwchem 7.0.0

nwchem-700.fedora.sockets/Dockerfile

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+FROM        fedora:32
+
+MAINTAINER  Edoardo Apra <[email protected]>
+
+RUN         dnf install -y python-devel gcc-gfortran  openblas openmpi-devel scalapack-openmpi-devel   openssh-clients which bzip2 patch make perl  findutils hostname git \
+            && dnf clean all \ 
+            && useradd -c 'NWChem user' -m -d /home/nwchem -s /bin/bash nwchem
+
+USER        nwchem
+ENV         NWCHEM_TOP="/home/nwchem/nwchem-7.0.0" \
+             PATH=$PATH:/home/nwchem/nwchem-7.0.0/bin/LINUX64:/usr/lib64/openmpi/bin/:/home/nwchem/nwchem-7.0.0/QA/:PATH \
+             NWCHEM_TARGET=LINUX64 \
+             NWCHEM_MODULES="all python" \
+              BLASOPT="/usr/lib64/libopenblas.so.0 -lpthread -lrt" \
+              LAPACK_LIB="/usr/lib64/libopenblas.so.0 -lpthread -lrt" \
+              BLAS_SIZE=4 \
+              USE_64TO32=y \
+              LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/usr/lib64/openmpi/lib" \
+              SCALAPACK="-L/usr/lib64/openmpi/lib -lscalapack " \
+              USE_MPI=y \
+              USE_MPIF=y \
+              USE_MPIF4=y \
+              ARMCI_NETWORK=SOCKETS  \
+              NWCHEM_EXECUTABLE=/home/nwchem/nwchem-7.0.0/bin/LINUX64/nwchem \
+              NWCHEM_BASIS_LIBRARY=/home/nwchem/nwchem-7.0.0/src/basis/libraries/ \
+              NWCHEM_NWPW_LIBRARY=/home/nwchem/nwchem-7.0.0/src/nwpw/libraryps/ \
+              FFIELD=amber \
+              AMBER_1=/home/nwchem/nwchem-7.0.0/src/data/amber_s/ \
+              AMBER_2=/home/nwchem/nwchem-7.0.0/src/data/amber_q/ \
+              AMBER_3=/home/nwchem/nwchem-7.0.0/src/data/amber_x/ \
+              AMBER_4=/home/nwchem/nwchem-7.0.0/src/data/amber_u/ \
+              SPCE=/home/nwchem/nwchem-7.0.0/src/data/solvents/spce.rst \
+              CHARMM_S=/home/nwchem/nwchem-7.0.0/src/data/charmm_s/ \
+              CHARMM_X=/home/nwchem/nwchem-7.0.0/src/data/charmm_x/ \
+	      OMPI_MCA_btl_vader_single_copy_mechanism=none
+#ENV          ELPA="-I/usr/lib64/gfortran/modules/openmpi -L/usr/lib64/openmpi/lib -lelpa"
+RUN        cd /home/nwchem; curl -SL https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-release/nwchem-7.0.0-release.revision-2c9a1c7c-src.2020-02-26.tar.bz2 | tar jxf - \
+            && cd nwchem-7.0.0/src \
+            && sed -i 's|-march=native||' config/makefile.h \
+            && sed -i 's|-mtune=native|-mtune=generic|' config/makefile.h \
+            && sed -i 's|-mfpmath=sse||' config/makefile.h \
+            && sed -i 's|-msse3||' config/makefile.h  \
+            && ls -lrt  \
+            &&  make nwchem_config  \
+            &&  make -j3
+
+#WORKDIR     /home/nwchem/nwchem-7.0.0/QA
+#ENTRYPOINT  ["runtests.mpi.unix","procs","3"]
+WORKDIR     /data
+ENTRYPOINT  ["/bin/bash"]
+#ENTRYPOINT  ["mpirun","-np","3","nwchem"]

nwchem-700.fedora.sockets/README.md

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+Based on earlier work by Vladimir Konjkov
+
+Builds a NWChem 7.0.0  binary using all modules and ARMCI_NETWORK=SOCKETS
+
+### Build Instructions
+
+The file Dockerfile can be used by tying the command
+
+docker build -t  nwchem-700.fedora.sockets .
+
+### Usage
+
+The following command will run NWChem on 1 processor (will remove the hardwired value later ...)
+
+docker run --entrypoint='mpirun' -v [host_dir]:/data  nwchem-700.fedora.sockets nwchem [input.nw]
+
+### Examples
+
+#### Modifiy  mpirun options
+
+The following command will run NWChem on 3 processors 
+
+docker run --entrypoint='mpirun' -v /home/edo/nwchem/tests:/data nwchem-700.fedora.sockets -np 3 nwchem  /data/bar_lcwpbe
+
+Get shell on the Docker container
+
+docker run   -v /home/edo/nwchem/tests:/data -it nwchem-700.fedora.sockets