view singularity/panexplorer.def @ 7:2c65d4257fe6 draft

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Bootstrap: docker
From: debian:latest

%labels
    software=pggb
    about.home=https://github.com/pangenome/pggb

%runscript
    echo "This is what happens when you run the container..."

%post
    echo "Hello from inside the container"
    apt-get update
    apt-get install -y bash wget r-base-core r-cran-svglite r-cran-upsetr r-cran-optparse r-cran-dendextend r-cran-gplots r-bioc-ctc ncbi-blast+ ncbi-blast+-legacy roary prokka snakemake python3 cd-hit mafft mcl phylip python3-pip libstatistics-linefit-perl bioperl libstatistics-distributions-perl pdf2svg python3-biopython r-cran-heatmaply python3-pandas python3-numpy python3-seaborn python3-xarray python3-plotly pipx autoconf libgsl-dev fastani python3-virtualenv cmake samtools curl make g++-11 pybind11-dev libbz2-dev bc libatomic-ops-dev autoconf libgsl-dev zlib1g-dev libzstd-dev libjemalloc-dev libhts-dev build-essential pkg-config time pigz bcftools libcairo2-dev unzip parallel circos multiqc

    wget https://repo.anaconda.com/miniconda/Miniconda3-py38_4.8.3-Linux-x86_64.sh
    chmod +x Miniconda3-py38_4.8.3-Linux-x86_64.sh
    ./Miniconda3-py38_4.8.3-Linux-x86_64.sh -b -p /opt/miniconda3
    ln -s /opt/miniconda3/bin/conda /usr/bin/conda



#############################
# singularity
#############################
#    apt-get install -y build-essential libssl-dev uuid-dev libgpgme11-dev squashfs-tools libseccomp-dev pkg-config
#    export VERSION=1.11 OS=linux ARCH=amd64 && \
#    wget https://go.dev/dl/go1.21.4.linux-amd64.tar.gz
#    tar -C /usr/local -xzvf go1.21.4.linux-amd64.tar.gz && \
#    rm go1.21.4.linux-amd64.tar.gz
#    echo 'export GOPATH=${HOME}/go' >> ~/.bashrc && \
#    echo 'export PATH=/usr/local/go/bin:${PATH}:${GOPATH}/bin' >> ~/.bashrc && \
#    . ~/.bashrc
#    go get -d github.com/sylabs/singularity
#    export VERSION=v3.0.3 # or another tag or branch if you like && \
#    cd $GOPATH/src/github.com/sylabs/singularity && \
#    git fetch && \
#    git checkout $VERSION # omit this command to install the latest bleeding edge code from master
#    export VERSION=3.0.3 && # adjust this as necessary \
#    mkdir -p $GOPATH/src/github.com/sylabs && \
#    cd $GOPATH/src/github.com/sylabs && \
#    wget https://github.com/sylabs/singularity/releases/download/v4.0.1/singularity-ce-4.0.1.tar.gz  && \
#    tar -xzf singularity-ce-4.0.1.tar.gz && \
#    cd ./singularity && \
#    ./mconfig
 
################################
# pggb
################################

    git clone --recursive https://github.com/ekg/wfmash.git && cd wfmash && cmake -H. -Bbuild && cmake --build build -- -j 3 && cp build/bin/wfmash /usr/local/bin/wfmash     && cp build/lib/libwfa2cpp.so.0 /usr/local/lib/     && cp build/lib/libwfa2cpp.so /usr/local/lib/     && cp build/lib/libwfa2.so.0 /usr/local/lib/     && cp build/lib/libwfa2.so /usr/local/lib/     && cd ../     && rm -rf wfmash # buildkit 

    git clone --recursive https://github.com/ekg/seqwish     && cd seqwish     && git pull     && git checkout f44b402f0c2e02988d431d9b2e5eba9727cf93a9     && git submodule update --init --recursive     && cmake -H. -Bbuild && cmake --build build -- -j $(nproc)     && cp bin/seqwish /usr/local/bin/seqwish     && cd ../     && rm -rf seqwish # buildkit

    git clone --recursive https://github.com/pangenome/smoothxg     && cd smoothxg     && git pull     && git checkout aaa0b283e13ca57c4e6e4e67a03451925f5342f1     && git submodule update --init --recursive     && cmake -H. -Bbuild && cmake --build build -- -j $(nproc)     && cp bin/smoothxg /usr/local/bin/smoothxg     && cp deps/odgi/bin/odgi /usr/local/bin/odgi     && cd ../     && rm -rf odgi # buildkit

    /bin/sh -c curl https://sh.rustup.rs -sSf | sh -s -- -y # buildkit

    git clone https://github.com/marschall-lab/GFAffix.git     && cd GFAffix     && git pull     && git checkout d630eb7d9827340f5f292e57cb3cb5e31e6f86f0     && cargo install --force --path .     && mv /root/.cargo/bin/gfaffix /usr/local/bin/gfaffix     && cd ../     && rm -rf GFAffix # buildkit

#    pipx install multiqc==1.16 # buildkit
#    cp -rf /root/.local/bin/multiqc /usr/local/bin
#    chmod 777 /usr/local/bin/multiqc

    wget https://github.com/vgteam/vg/releases/download/v1.52.0/vg && chmod +x vg && mv vg /usr/local/bin/vg # buildkit

    git clone https://github.com/pangenome/vcfbub     && cd vcfbub     && git pull     && git checkout 26a1f0cb216a423f8547c4ad0e0ce38cb9d324b9     && cargo install --force --path .     && mv /root/.cargo/bin/vcfbub /usr/local/bin/vcfbub     && cd ../     && rm -rf vcfbub 
 
    git clone --recursive https://github.com/vcflib/vcflib.git     && cd vcflib     && git checkout 7c1a31a430d339adcb9a0c2fd3fd02d3b30e3549     && mkdir -p build     && cd build     && cmake -DZIG=OFF -DCMAKE_BUILD_TYPE=Debug .. && cmake --build . -- -j $(nproc)     && mv vcfwave /usr/local/bin/vcfwave     && mv vcfuniq /usr/local/bin/vcfuniq     && cd ../     && rm -rf vcflib # buildkit

:    pipx install igraph==0.10.4 # buildkit

    #pipx install pycairo==1.23.0 # buildkit

    #git clone https://github.com/ekg/fastix.git     && cd fastix     && git pull     && git checkout 331c1159ea16625ee79d1a82522e800c99206834     && cargo install --force --path . &&     mv /root/.cargo/bin/fastix /usr/local/bin/fastix     && cd ../     && rm -rf fastix # buildkit

    #git clone https://github.com/ekg/pafplot.git     && cd pafplot     && git pull     && git checkout 7dda24c0aeba8556b600d53d748ae3103ec85501     && cargo install --force --path .     && mv /root/.cargo/bin/pafplot /usr/local/bin/     && cd ../     && rm -rf pafplot # buildkit

    git clone https://github.com/pangenome/pggb.git
    sed -i "s/which time/\/usr\/bin\/which time/g" pggb/pggb
    cp pggb/pggb /usr/local/bin/pggb # buildkit
    chmod 777 /usr/local/bin/pggb # buildkit
    cp pggb/partition-before-pggb /usr/local/bin/partition-before-pggb # buildkit
    chmod a+rx /usr/local/bin/partition-before-pggb # buildkit

    wget -qO- https://get.nextflow.io | bash
    chmod 777 nextflow
    cp nextflow /usr/local/bin/nextflow
###################################

    git clone https://github.com/aleimba/bac-genomics-scripts.git
    cp -rf bac-genomics-scripts /usr/local/bin

    R --quiet --slave -e 'install.packages("micropan", version = "1.3.0", repos="https://cloud.r-project.org/")'

    R --quiet --slave -e 'devtools::install_github("KlausVigo/phangorn")'


    #pip3 install git+https://github.com/gtonkinhill/panaroo

    wget http://downloads.sourceforge.net/project/pgap/PGAP-1.2.1/PGAP-1.2.1.tar.gz
    tar -xzvf PGAP-1.2.1.tar.gz
    cp -rf PGAP-1.2.1 /usr/local/bin
    sed -i "s/\/home\/zhaoyb\/work\/PGAP\/PGAP\/Programs\/ExtraBin\/mcl/\/usr\/bin\/mcl/g" /usr/local/bin/PGAP-1.2.1/PGAP.pl
    sed -i "s/\/home\/zhaoyb\/work\/PGAP\/PGAP\/Programs\/ExtraBin\//\/usr\/bin\//g" /usr/local/bin/PGAP-1.2.1/PGAP.pl
    sed -i "s/\/share\/ibm-1\/bin\//\/usr\/bin\//g" /usr/local/bin/PGAP-1.2.1/PGAP.pl

    wget https://github.com/davidemms/OrthoFinder/releases/latest/download/OrthoFinder.tar.gz
    tar -xzvf OrthoFinder.tar.gz
    cp -rf OrthoFinder /usr/bin/

    git clone https://github.com/gpertea/gffread
    cd gffread
    make release
    cp -rf gffread /usr/bin/

    curl -o datasets 'https://ftp.ncbi.nlm.nih.gov/pub/datasets/command-line/v1/linux-amd64/datasets'
    chmod +x datasets
    cp -rf datasets /usr/bin/

    wget http://github.com/bbuchfink/diamond/releases/download/v2.1.8/diamond-linux64.tar.gz
    tar xzf diamond-linux64.tar.gz
    cp -rf ./diamond /usr/bin/OrthoFinder/bin/

    git clone https://github.com/SouthGreenPlatform/PanExplorer_workflow.git

    export PANEX_PATH=/usr/local/bin/PanExplorer_workflow    
    cp -rf PanExplorer_workflow /usr/local/bin
    wget https://ftp.ncbi.nlm.nih.gov/pub/mmdb/cdd/little_endian/Cog_LE.tar.gz
    tar -xzvf Cog_LE.tar.gz
    cp -rf Cog.* $PANEX_PATH/COG    

    echo "#!/bin/bash" >/usr/bin/consense
    echo "phylip consense $*" >>/usr/bin/consense
    chmod 755 /usr/bin/consense 
    echo "#!/bin/bash" >/usr/bin/neighbor
    echo "phylip neighbor $*" >>/usr/bin/neighbor
    chmod 755 /usr/bin/neighbor
    echo "#!/bin/bash" >/usr/bin/seqboot
    echo "phylip seqboot $*" >>/usr/bin/seqboot
    chmod 755 /usr/bin/seqboot
    echo "#!/bin/bash" >/usr/bin/dnadist
    echo "phylip dnadist $*" >>/usr/bin/dnadist
    chmod 755 /usr/bin/dnadist
    echo "#!/bin/bash" >/usr/bin/dnapars
    echo "phylip dnapars $*" >>/usr/bin/dnapars
    chmod 755 /usr/bin/dnapars
    echo "#!/bin/bash" >/usr/bin/dnaml
    echo "phylip dnaml $*" >>/usr/bin/dnaml
    chmod 755 /usr/bin/dnaml

    wget https://mmseqs.com/latest/mmseqs-linux-sse41.tar.gz --no-check-certificate
    tar xvfz mmseqs-linux-sse41.tar.gz
    cp -rf mmseqs/bin/mmseqs /usr/bin/
   
    export PIPX_HOME=/opt/pipx
    export PIPX_BIN_DIR=/usr/local/bin 
    pipx install panacota

    git clone https://github.com/lh3/gfatools
    cd gfatools && make
    cp -rf  gfatools /usr/bin/

    conda install -y -c bioconda minimap2


    #conda install -y -c bioconda liftoff

    #git clone https://github.com/agshumate/Liftoff liftoff 
    #cd liftoff
    #python setup.py install
    #pipx install Liftoff

    #wget https://github.com/ComparativeGenomicsToolkit/cactus/releases/download/v2.6.9/cactus-bin-v2.6.9.tar.gz
    wget https://github.com/ComparativeGenomicsToolkit/cactus/releases/download/v2.6.9/cactus-bin-legacy-v2.6.9.tar.gz
    tar -xzf cactus-bin-legacy-v2.6.9.tar.gz
    chown -R root cactus-bin-v2.6.9
    cd cactus-bin-v2.6.9
    virtualenv -p python3 venv-cactus-v2.6.9
    printf "export PATH=$(pwd)/bin:\$PATH\nexport PYTHONPATH=$(pwd)/lib:\$PYTHONPATH\n" >> venv-cactus-v2.6.9/bin/activate
    . venv-cactus-v2.6.9/bin/activate
    python3 -m pip install -U setuptools pip
    python3 -m pip install -U .
    python3 -m pip install -U -r ./toil-requirement.txt
    mkdir /usr/bin/cactus
    cd ..
    cp -rf cactus-bin-v2.6.9 /usr/bin/
    chmod -R 777 /usr/bin/cactus-bin-v2.6.9

    git clone https://github.com/vigsterkr/circos.git
    cd circos
    ./install-unix
    cd ..
    cp -rf circos /usr/local/bin/

    #wget https://github.com/ParBLiSS/FastANI/archive/master.zip
    #unzip master.zip
    #cd FastANI-master/
    #autoconf
    #./configure --with-gsl=/usr/
    #make

#    apt-get -y install build-essential bzip2 ca-certificates libglib2.0-0 libxext6 libsm6 libxrender1
#    rm -rf /var/lib/apt/lists/*
#    #Installing Anaconda 2 and Conda 4.5.11
#    wget -c https://repo.continuum.io/archive/Anaconda2-5.3.0-Linux-x86_64.sh
#    /bin/bash Anaconda2-5.3.0-Linux-x86_64.sh -bfp /usr/local
#    #Conda configuration of channels from .condarc file
#    conda config --file /.condarc --add channels defaults
#    conda config --file /.condarc --add channels conda-forge
#    conda config --file /.condarc --add channels bioconda
#    conda update conda
#    #List installed environments
#    conda list

#    conda install -c bioconda orthofinder

%environment
    export PATH=$PATH:/usr/games:/usr/bin/OrthoFinder:/usr/bin/OrthoFinder/bin:/usr/bin/cactus-bin-v2.6.9/bin:/usr/bin/cactus-bin-v2.6.9/venv-cactus-v2.6.9/bin:/usr/local/bin/circos/bin
    export PYTHONPATH=$PYTHONPATH:/usr/bin/cactus-bin-v2.6.9/lib
    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/lib/