Improved CentOS image

Added MPI, boost, all modules

.travis/install.boost

@@ -19,11 +19,11 @@ cd boost_${version_}
 
 ./bootstrap.sh --with-libraries=serialization --prefix="$HOME/opt"
 
+if [ "$1" = release ] ; then
+# release build:
+./b2 release install -j 4  > /dev/null 2> /dev/null
+else
 # debug build:
 ./b2 debug cxxflags=-D_GLIBCXX_DEBUG install -j 4 > /dev/null 2> /dev/null
-
-# release build would be this one:
-#./b2 release install -j 4 
-# not needed since we can use system boost
-
+fi
 

docker/centos7

@@ -3,7 +3,8 @@ FROM centos:7
 
 RUN yum -y update \
  && yum -y group install "Development Tools" \
- && yum -y install gawk vim zlib-devel gsl-devel fftw-devel
+ && yum -y install environment-modules gawk vim wget \
+                   lapack-devel blas-devel zlib-devel gsl-devel fftw-devel openmpi-devel
 
 RUN useradd -ms /bin/bash plumed
 USER plumed
@@ -14,9 +15,19 @@ WORKDIR /home/plumed
 COPY plumed2.tgz /home/plumed
 
 # build and test plumed (no install)
-RUN tar xzf plumed2.tgz \
+RUN . /etc/bashrc \
+ && module load mpi \
+ && export OMPI_MCA_btl_base_warn_component_unused=0 \
+ && export PATH=$HOME/opt/bin:$PATH \
+ && export CPATH=$HOME/opt/include:$CPATH \
+ && export INCLUDE=$HOME/opt/include:$INCLUDE \
+ && export LIBRARY_PATH=$HOME/opt/lib:$LIBRARY_PATH \
+ && export LD_LIBRARY_PATH=$HOME/opt/lib:$LD_LIBRARY_PATH \
+ && tar xzf plumed2.tgz \
  && cd plumed2 \
- && ./configure \
+ && .travis/install.boost release \
+ && .travis/install.xdrfile \
+ && ./configure --enable-modules=all --enable-boost_serialization \
  && make -j 4 \
  && make check