nwchem 6.8 Fedora image

nwchem-68.fedora/Dockerfile

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+FROM        fedora:26
+
+MAINTAINER  Edoardo Apra <[email protected]>
+
+RUN         dnf -y update \  
+            && dnf -y upgrade \
+            && dnf install -y python-devel gcc-gfortran  openblas openmpi-devel scalapack-openmpi-devel  tcsh openssh-clients which bzip2 patch make perl subversion  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-6.8" \
+             PATH=$PATH:/home/nwchem/nwchem-6.8/bin/LINUX64:/usr/lib64/openmpi/bin/:/home/nwchem/nwchem-6.8/QA/:PATH \
+             NWCHEM_TARGET=LINUX64 \
+             NWCHEM_MODULES="qmandpw" \
+              PYTHONVERSION=2.7 \
+              PYTHONHOME="/usr" \
+              USE_PYTHONCONFIG=Y \
+              BLASOPT="/usr/lib64/libopenblas.so.0 -lpthread -lrt" \
+              BLAS_SIZE=4 \
+              USE_64TO32=y \
+              LD_LIBRARY_PATH="$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=MPI-PR  \
+              NWCHEM_EXECUTABLE=/home/nwchem/nwchem-6.8/bin/LINUX64/nwchem \
+              NWCHEM_BASIS_LIBRARY=/home/nwchem/nwchem-6.8/src/basis/libraries/ \
+              NWCHEM_NWPW_LIBRARY=/home/nwchem/nwchem-6.8/src/nwpw/libraryps/ \
+              FFIELD=amber \
+              AMBER_1=/home/nwchem/nwchem-6.8/src/data/amber_s/ \
+              AMBER_2=/home/nwchem/nwchem-6.8/src/data/amber_q/ \
+              AMBER_3=/home/nwchem/nwchem-6.8/src/data/amber_x/ \
+              AMBER_4=/home/nwchem/nwchem-6.8/src/data/amber_u/ \
+              SPCE=/home/nwchem/nwchem-6.8/src/data/solvents/spce.rst \
+              CHARMM_S=/home/nwchem/nwchem-6.8/src/data/charmm_s/ \
+              CHARMM_X=/home/nwchem/nwchem-6.8/src/data/charmm_x/ 
+#ENV          ELPA="-I/usr/lib64/gfortran/modules/openmpi -L/usr/lib64/openmpi/lib -lelpa"
+RUN        cd /home/nwchem; git clone -b release-6-8 https://github.com/nwchemgit/nwchem.git nwchem-6.8 \
+            && cd nwchem-6.8/src \
+            && ls -lrt  \
+            &&  make nwchem_config && (make 64_to_32 > make.6log  2>&1 &)  \
+            &&  make GA_BRANCH=hotfix/5.6.3 -j3
+
+
+WORKDIR     /home/nwchem/nwchem-6.8/QA
+ENTRYPOINT  ["runtests.mpi.unix","procs","3"]
+#WORKDIR     /data
+#ENTRYPOINT  ["mpirun","-np","3","nwchem"]

nwchem-68.fedora/README.md

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+Base on earlier work by Vladimir Konjkov
+
+Builds a NWChem 6.8  binary using qm and pw modules and ARMCI_NETWORK=MPI-PR
+
+The file Dockerfile can be used by tying the command
+
+docker build -t  nwchem-68.fedora.mpipr .
+
+The following command will run on 3 processors (will remove the hardwired value later ...)
+
+docker run -v [host_dir]:/data docker run -v nwchem-68.fedora.mpipr [input.nw]
+
+EXAMPLES
+
+docker run -v /home/edo/park/nwchem-6.8/QA/tests/band:/data nwchem-68.fedora.mpipr band.nw
+
+changes procs number
+
+docker run --entrypoint='runtests.mpi.unix' nwchem-6.8.fedora.mpipr procs 3 h2o_opt
+