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simpler dokerfile
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Iximiel committed Aug 3, 2023
1 parent 77a1742 commit 8a71f4f
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22 changes: 11 additions & 11 deletions docker/fedora37
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Expand Up @@ -3,17 +3,17 @@ FROM fedora:37
# note: at variance with centos7, here we have to explicitly install gcc
# mdtraj 1.9.7 does not compile with python 3.11 unless installed from source
# see https://github.com/mdtraj/mdtraj/issues/1761
RUN yum -y update \
&& yum -y group install "Development Tools" \
&& yum -y install gcc-c++ \
&& yum -y install environment-modules gawk vim wget \
lapack-devel blas-devel zlib-devel gsl-devel fftw-devel openmpi-devel boost-devel \
python39 python-devel python-pip \
&& python3.9 -m pip install numpy \
&& python3.9 -m pip install cython \
&& python3.9 -m pip install pandas \
&& python3.9 -m pip install MDAnalysis \
&& python3.9 -m pip install git+https://github.com/mdtraj/[email protected]
RUN yum -y update
RUN yum -y group install "Development Tools"
RUN yum -y install gcc-c++
RUN yum -y install environment-modules gawk vim wget lapack-devel blas-devel \
zlib-devel gsl-devel fftw-devel openmpi-devel boost-devel \
python39 python-devel python-pip
RUN python3.9 -m pip install numpy
RUN python3.9 -m pip install cython
RUN python3.9 -m pip install pandas
RUN python3.9 -m pip install MDAnalysis
RUN python3.9 -m pip install git+https://github.com/mdtraj/[email protected]

RUN useradd -ms /bin/bash plumed
USER plumed
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