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centos7
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# Start from latest ubuntu
FROM centos:7
# NOTE: numpy==1.19 is the last version compatible with python 3.6
# NOTE: pillow==8.4.0 leads to an error while installing on centos7
RUN yum -y update \
&& yum -y group install "Development Tools" \
&& yum -y install environment-modules gawk vim wget \
lapack-devel blas-devel zlib-devel gsl-devel fftw-devel openmpi-devel \
python3 python3-devel python3-pip \
&& pip3 install pillow==8.3.2 \
&& pip3 install numpy==1.19 \
&& pip3 install cython numpy pandas mdtraj \
&& pip3 install MDAnalysis==1.0.0
RUN useradd -ms /bin/bash plumed
USER plumed
WORKDIR /home/plumed
# import plumed code.
# assumes a file plumed2.tgz is present in the Dockerfile directory
COPY plumed2.tgz /home/plumed
# build and test plumed (no install)
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 \
&& export PYTHONPATH=$PWD/python:$PYTHONPATH \
&& export PYTHON_BIN=python3 \
&& .travis/install.boost release \
&& ./configure --enable-modules=all --enable-boost_serialization \
&& make -j 4 \
&& make check