jmhays/singularity-restrained-ensemble:latest

$ singularity pull shub://jmhays/singularity-restrained-ensemble:latest

Singularity Recipe

Bootstrap: docker
From: nvidia/cuda:8.0-devel-ubuntu16.04 


%environment

    # use bash as default shell
    SHELL=/bin/bash

    PATH=/usr/local/gromacs/bin:${PATH}    
    PYTHONPATH="/builds/sample_restraint/build/src/pythonmodule:\
/usr/local/lib/python3.5/dist-packages:/builds/gmxapi/build:${PYTHONPATH}"

    export PATH PYTHONPATH


%labels

   AUTHOR jmh5sf@virginia.edu


%post

    apt-get update && apt-get -y install libopenmpi-dev libfftw3-dev cmake make git python3-dev python3-pip locales

    # Install python dependencies
    pip3 install setuptools networkx cmake mpi4py numpy scipy

    mkdir /builds
    cd /builds

    # gromacs-gmxapi
    git clone https://github.com/kassonlab/gromacs-gmxapi.git
    cd gromacs-gmxapi
    git checkout tags/v0.0.6 -b v0.0.6
    mkdir build
    cd build
    cmake ../ -DGMX_MPI=OFF -DGMX_GPU=ON -DGMX_OPENMP=ON -DGMX_USE_NVML=OFF -DGMX_CPU_ACCELERATION="AVX_128_FMA"
    make -j8; make install
    cd /builds

    # gmxapi
    git clone https://github.com/kassonlab/gmxapi.git
    cd gmxapi
    git checkout tags/v0.0.6 -b v0.0.6
    mkdir build; cd build
    cmake ../ -Dgmxapi_DIR=/usr/local/gromacs/share/cmake/gmxapi
    make -j8; make install
    cd /builds

    # restrained-ensemble plugin
    git clone https://github.com/kassonlab/sample_restraint.git
    cd sample_restraint
    git checkout tags/v0.0.6 -b v0.0.6
    mkdir build; cd build
    cmake ../ -Dgmxapi_DIR=/usr/local/gromacs/share/cmake/gmxapi -DGROMACS_DIR=/usr/local/gromacs/share/cmake/gromacs
    make -j8
    cd /builds

Collection


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Metrics

key value
id /containers/jmhays-singularity-restrained-ensemble-latest
collection name jmhays/singularity-restrained-ensemble
branch devel
tag latest
commit 3366290fe5f8cddb2a916a774fc820f60a30e8f8
version (container hash) 32b90af2c13dfd993d498c655b408a47
build date 2019-09-19T05:32:15.897Z
size (MB) 2701
size (bytes) 1437704223
SIF Download URL (please use pull with shub://)
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Singularity Recipe Singularity Recipe on Datalad
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