Unverified Commit 2668e3de authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

add manual installation of plumed library

parent 8b154cfb

tools/singularity/centos7.def

+34 −0
Original line number Original line Diff line number Diff line
@@ -14,6 +14,40 @@ From: centos:7 
            blas-devel lapack-devel libyaml-devel openkim-models kim-api-devel

            blas-devel lapack-devel libyaml-devel openkim-models kim-api-devel

        yum clean all

        yum clean all





        # we need to reset any module variables

        # inherited from the host.

        unset __LMOD_REF_COUNT__LMFILES_

        unset __LMOD_REF_COUNT_PATH

        unset __LMOD_REF_COUNT_LD_LIBRARY_PATH

        unset __LMOD_REF_COUNT_MANPATH

        unset __LMOD_REF_COUNT_MODULEPATH

        unset __LMOD_REF_COUNT_LOADEDMODULES

        unset _LMFILES_

        unset MODULEPATH

        unset MODULESHOME

        unset MODULEPATH_ROOT

        unset LOADEDMODULES

        unset LMOD_SYSTEM_DEFAULT_MODULES



        # load MPI by default

        . /etc/profile

        module load mpi



        # manually install Plumed

        mkdir plumed

        cd plumed

        version=2.6.0

        curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz

        tar -xzf plumed.tar.gz

        cd plumed-${version}

        ./configure --disable-doc --prefix=/usr

        make

        make install

        # fix up installation for CentOS and Fedora

        mv -v /usr/lib/pkgconfig/plumed* /usr/share/pkgconfig/

        cd ../../

        rm -rvf plumed



        # set custom prompt indicating the container name

        # set custom prompt indicating the container name

        CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh

        CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh

        cat >$CUSTOM_PROMPT_ENV <<EOF

        cat >$CUSTOM_PROMPT_ENV <<EOF

tools/singularity/centos8.def

+35 −1
Original line number Original line Diff line number Diff line
@@ -16,9 +16,43 @@ From: centos:8 
               texlive-latex-bin texlive-lualatex-math texlive-fncychap texlive-tabulary \

               texlive-latex-bin texlive-lualatex-math texlive-fncychap texlive-tabulary \

               texlive-framed texlive-wrapfig texlive-upquote texlive-capt-of \

               texlive-framed texlive-wrapfig texlive-upquote texlive-capt-of \

               texlive-needspace texlive-titlesec texlive-anysize texlive-dvipng \

               texlive-needspace texlive-titlesec texlive-anysize texlive-dvipng \

               blas-devel lapack-devel libyaml-devel

               blas-devel lapack-devel libyaml-devel openkim-models kim-api-devel

        dnf clean all

        dnf clean all





        # we need to reset any module variables

        # inherited from the host.

        unset __LMOD_REF_COUNT__LMFILES_

        unset __LMOD_REF_COUNT_PATH

        unset __LMOD_REF_COUNT_LD_LIBRARY_PATH

        unset __LMOD_REF_COUNT_MANPATH

        unset __LMOD_REF_COUNT_MODULEPATH

        unset __LMOD_REF_COUNT_LOADEDMODULES

        unset _LMFILES_

        unset MODULEPATH

        unset MODULESHOME

        unset MODULEPATH_ROOT

        unset LOADEDMODULES

        unset LMOD_SYSTEM_DEFAULT_MODULES



        # load MPI by default

        . /etc/profile

        module load mpi



        # manually install Plumed

        mkdir plumed

        cd plumed

        version=2.6.0

        curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz

        tar -xzf plumed.tar.gz

        cd plumed-${version}

        ./configure --disable-doc --prefix=/usr

        make

        make install

        # fix up installation for CentOS and Fedora

        mv -v /usr/lib/pkgconfig/plumed* /usr/share/pkgconfig/

        cd ../../

        rm -rvf plumed



        # set custom prompt indicating the container name

        # set custom prompt indicating the container name

        CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh

        CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh

        cat >$CUSTOM_PROMPT_ENV <<EOF

        cat >$CUSTOM_PROMPT_ENV <<EOF

tools/singularity/fedora32_mingw.def

+34 −0
Original line number Original line Diff line number Diff line
@@ -38,6 +38,40 @@ From: fedora:32 
               blas-devel lapack-devel libyaml-devel openkim-models kim-api-devel

               blas-devel lapack-devel libyaml-devel openkim-models kim-api-devel

        dnf clean all

        dnf clean all





        # we need to reset any module variables

        # inherited from the host.

        unset __LMOD_REF_COUNT__LMFILES_

        unset __LMOD_REF_COUNT_PATH

        unset __LMOD_REF_COUNT_LD_LIBRARY_PATH

        unset __LMOD_REF_COUNT_MANPATH

        unset __LMOD_REF_COUNT_MODULEPATH

        unset __LMOD_REF_COUNT_LOADEDMODULES

        unset _LMFILES_

        unset MODULEPATH

        unset MODULESHOME

        unset MODULEPATH_ROOT

        unset LOADEDMODULES

        unset LMOD_SYSTEM_DEFAULT_MODULES



        # load MPI by default

        . /etc/profile

        module load mpi



        # manually install Plumed

        mkdir plumed

        cd plumed

        version=2.6.0

        curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz

        tar -xzf plumed.tar.gz

        cd plumed-${version}

        ./configure --disable-doc --prefix=/usr

        make

        make install

        # fix up installation for CentOS and Fedora

        mv -v /usr/lib/pkgconfig/plumed* /usr/share/pkgconfig/

        cd ../../

        rm -rvf plumed



        # set custom prompt indicating the container name

        # set custom prompt indicating the container name

        CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh

        CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh

        cat >$CUSTOM_PROMPT_ENV <<EOF

        cat >$CUSTOM_PROMPT_ENV <<EOF

tools/singularity/ubuntu18.04.def

+15 −0
Original line number Original line Diff line number Diff line
@@ -74,6 +74,21 @@ From: ubuntu:18.04 
    # clean cache

    # clean cache

    rm -rf /var/lib/apt/lists/*

    rm -rf /var/lib/apt/lists/*





        # manually install Plumed

        mkdir plumed

        cd plumed

        version=2.6.0

        curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz

        tar -xzf plumed.tar.gz

        cd plumed-${version}

        ./configure --disable-doc --prefix=/usr

        make

        make install

        # fix up installation for CentOS and Fedora

        # mv -v /usr/lib/pkgconfig/plumed* /usr/share/pkgconfig/

        cd ../../

        rm -rvf plumed



    # set custom prompt indicating the container name

    # set custom prompt indicating the container name

    CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh

    CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh

    cat >$CUSTOM_PROMPT_ENV <<EOF

    cat >$CUSTOM_PROMPT_ENV <<EOF

tools/singularity/ubuntu20.04.def

+15 −0
Original line number Original line Diff line number Diff line
@@ -70,6 +70,21 @@ From: ubuntu:20.04 
    # clean cache

    # clean cache

    rm -rf /var/lib/apt/lists/*

    rm -rf /var/lib/apt/lists/*





        # manually install Plumed

        mkdir plumed

        cd plumed

        version=2.6.0

        curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz

        tar -xzf plumed.tar.gz

        cd plumed-${version}

        ./configure --disable-doc --prefix=/usr

        make

        make install

        # fix up installation for CentOS and Fedora

        # mv -v /usr/lib/pkgconfig/plumed* /usr/share/pkgconfig/

        cd ../../

        rm -rvf plumed



    # set custom prompt indicating the container name

    # set custom prompt indicating the container name

    CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh

    CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh

    cat >$CUSTOM_PROMPT_ENV <<EOF

    cat >$CUSTOM_PROMPT_ENV <<EOF

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