zenowrapper๏
๐๏ธ Authors: Jennifer A Clark, Derek Juba, Walid Keyrouz, Debra Audus, Jack Douglas
๐ Project home: https://github.com/usnistgov/zenowrapper
๐ Documentation: https://pages.nist.gov/zenowrapper/en/main/index.html
โ๏ธ License: NIST-PD-fallback
๐ Keywords: hydrodynamic, hydrodynamic radius, diffusion coefficient, intrinsic viscosity, sedimentation coefficient, electric polarizability, monte carlo, walk-on-spheres
๐ Development status: Development Status :: 5 - Production/Stable
๐ Changelog: https://github.com/usnistgov/zenowrapper/blob/main/CHANGELOG.md
๐ Publications:
๐งช Tests (latest): 
๐งช Tests (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:
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')"