RuNNer - a Neural Network code for high-dimensional systems
copied from cf-post-staging / runnerRuNNer is a software framework for the development of Behler-Parrinello high-dimensional neural network potentials (HDNNPs), actively developed at Ruhr Universität Bochum, Germany.
Three build variants are provided under the single package name runner:
gnu GCC/gfortran, OpenBLAS, serial only. Linux and macOS.
gnu_mpi GCC/gfortran, OpenBLAS, OpenMPI parallel build. Linux and macOS.
intel Intel ifx, MKL, serial only. Linux x86-64 only.
Select a specific variant with a build-string glob, e.g.::
conda install "runner==gnu_" # GNU serial conda install "runner==gnu_mpi_" # GNU parallel conda install "runner==intel_" # Intel serial
A parallel Intel variant is not provided.
