XC40 System Software

 

  • Boost: a collection of modern, peer-reviewed C++ libraries.
  • Conda: a popular package and virtual environment management framework that is used for managing python packages.
  • HDF5: high-performance data software library for I/O processing and storage.
  • LAMMPS: a general-purpose molecular dynamics software package for massively parallel computers.
  • Machine Learning Tools: scalable machine learning with Tensorflow.
  • ParaView: an open-source, multi-platform data analysis and visualization application.
  • Qbox: a C++/MPI scalable parallel implementation of first-principles molecular dynamics based on the plane-wave, pseudopotential formalism.
  • QMCPACK: a modern high-performance open-source quantum Monte Carlo (QMC) simulation code.
  • Quantum Espresso: a suite of codes for electronic structure calculations and materials research.
  • Singularity: a container solution for application science workloads.
  • WEST: a Fortran/MPI scalable parallel implementation of large-scale electronic structure calculations within many-body perturbation theory.
  • Gromacs: is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.
  • NWChem: is a parallel quantum chemistry mainly written in Fortran77 and uses MPI and OpenMP for distributed and multicore computing.
  • NAMD: is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems.
  • Horovod: is an open source distributed deep learning framework developed by Uber.
  • PyTorch:is an open source python-based library built to provide flexibility as a deep learning development platform.
  • Quantum Package: a Fortran/MPI scalable parallel implementation of selected Configuration Interaction (sCI), approaching the full CI answer when fully converged.
  • TensorFlow: an open source software library for machine learning and deep learning.
  • Swift/T: a funtional language that makes it easier to script higher-level applications or workflows composed from serial or parallel programs
  • Keras: is a high-level neural networks API, written in Python and capable of running on top of TensorFlow, CNTK, or Theano.