.. _zenowrapper:

************************************************
zenowrapper
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| 🖋️ **Authors**: Jennifer A Clark, Derek Juba, Walid Keyrouz, Debra Audus, Jack Douglas
| 🏠 **Project home:** https://github.com/usnistgov/zenowrapper
| 📖 **Documentation:** https://pages.nist.gov/zenowrapper/en/main/index.html
| ⚖️ **License:** NIST-PD-fallback
| 🔑 **Keywords:** hydrodynamic, hydrodynamic radius, diffusion coefficient, intrinsic viscosity, sedimentation coefficient, electric polarizability, monte carlo, walk-on-spheres
| 🚀 **Development status:** Development Status :: 5 - Production/Stable
| 📜 **Changelog:** https://github.com/usnistgov/zenowrapper/blob/main/CHANGELOG.md
| 📑 **Publications:**
|    * https://doi.org/10.18434/mds2-4099
|    * https://doi.org/10.1016/j.procs.2016.05.319
|    * https://doi.org/10.6028/jres.122.020micro
| 🧪 **Tests (latest):** |zenowrapper_latest| 
| 🧪 **Tests (develop):** |zenowrapper_develop| 
| **Description:**
| *ZENO computes hydrodynamic and electronic properties using numerical path integration techniques based on Brownian motion Monte Carlo methods (MCMs).*



Installation instructions
=========================


The source code of zenowrapper can be installed using the following:

.. code-block:: bash

    mamba install -y -c conda-forge cmake make wget boost
    cd $HOME
    wget --tries=5 --retry-connrefused --waitretry=5 -O sprng5.tar.bz2 https://www.cs.fsu.edu/~sprng/Version5.0/sprng5.tar.bz2
    tar -xjf sprng5.tar.bz2
    mkdir sprng5-build && cd sprng5-build
    CXXFLAGS=-fPIC ../sprng5/configure --with-fortran=no --with-mpi=no --prefix=$HOME/sprng5-install
    make && make install
    cd $HOME
    git clone https://github.com/usnistgov/ZENO.git
    cd ZENO
    mkdir zeno-build && cd zeno-build
    cmake -DSPRNG_INCLUDE_DIR=$HOME/sprng5-install/include -DSPRNG_LIBRARY=$HOME/sprng5-install/lib/libsprng.a -DCMAKE_INSTALL_PREFIX=$HOME/zeno-install -DCMAKE_POLICY_VERSION_MINIMUM=3.5 $HOME/ZENO/cpp
    make && make install
    cd $HOME && git clone https://github.com/usnistgov/zenowrapper.git
    mamba env update --name test -f $HOME/zenowrapper/requirements.yaml
    pip cache purge
    export ZENOPATH=$HOME/ZENO
    cd $HOME/zenowrapper && python -m pip install -v --no-deps .
    LD_LIBRARY_PATH=$HOME/ZENO/zeno-build:$LD_LIBRARY_PATH python -c "from zenowrapper.zenowrapper_ext import zenolib; print('zenowrapper_ext compiled successfully')"

.. |zenowrapper_latest| image:: https://img.shields.io/badge/latest-unavailable-inactive.svg
   :alt: zenowrapper develop CI status
   :target: https://github.com/MDAnalysis/MDAKits/actions

.. |zenowrapper_develop| image:: https://img.shields.io/badge/develop-passed-green.svg
   :alt: zenowrapper develop CI status
   :target: https://github.com/MDAnalysis/MDAKits/actions