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    20 repositories

    • supplement-hpc-py-parallel-mdanalysis

      Public
      Supplementary material (scripts and documentation) for the paper "Guidelines on Obtaining Ideal Performance for Parallel Analysis of Molecular Dynamics Trajectories with Python on HPC Resources"
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •1•0•1•0•Updated Sep 16, 2020Sep 16, 2020

    • cylon

      Public
      Cylon is a fast, scalable distributed memory data parallel library for processing structured data
      C++
      •
      Apache License 2.0
      •48•0•0•0•Updated Jul 25, 2020Jul 25, 2020

    • paper-hpc-py-parallel-mdanalysis

      Public
      Paper investigating approaches to increase the performance of analysing MD trajectories with Python on HPC resources.
      Jupyter Notebook
      •3•2•0•0•Updated Mar 27, 2020Mar 27, 2020

    • documentation

      Public
      Documentation for HPCAnalytics
      JavaScript
      •0•0•3•0•Updated Jan 17, 2020Jan 17, 2020

    • midas-alchemlyb

      Public
      FEP analysis using alchemlyb
      optimizationprofiling
      Jupyter Notebook
      •0•2•0•0•Updated Aug 23, 2019Aug 23, 2019

    • pmda

      Public
      Parallel algorithms for MDAnalysis
      Python
      •
      Other
      •22•0•0•0•Updated Jul 19, 2019Jul 19, 2019

    • Hidden-Markov-Model

      Public
      SPIDAL Image Processing and Optimization Library
      C++
      •3•0•0•0•Updated Oct 10, 2018Oct 10, 2018

    • ml-tutorial

      Public
      HTML
      •0•0•0•0•Updated Oct 2, 2018Oct 2, 2018

    • Clustering-and-Grouping

      Public
      0•0•0•0•Updated Aug 16, 2018Aug 16, 2018

    • Markov-Random-Field

      Public
      0•0•0•0•Updated Jul 2, 2018Jul 2, 2018

    • radical.pilot

      Public
      RADICAL-Pilot
      Python
      •
      Other
      •23•0•0•0•Updated Jun 3, 2018Jun 3, 2018

    • twister2

      Public
      Twister2 is a generic big data toolkit supporting streaming, data processing and analytics
      Java
      •
      Apache License 2.0
      •32•0•0•0•Updated May 5, 2018May 5, 2018

    • harp

      Public
      A collective communication library plugined into Hadoop
      Java
      •25•0•0•0•Updated Apr 23, 2018Apr 23, 2018

    • hausdorff_cpptraj

      Public
      Hausdorff calculation for cpptraj
      Jupyter Notebook
      •
      MIT License
      •0•0•1•0•Updated Apr 7, 2018Apr 7, 2018

    • pilot-streaming

      Public
      Managing Stream Processing on HPC
      Python
      •
      Apache License 2.0
      •5•0•0•0•Updated Mar 18, 2018Mar 18, 2018

    • algorithm.pes

      Public
      Parallel edge switch
      C++
      •0•0•0•0•Updated Feb 16, 2018Feb 16, 2018

    • algorithm.ptc

      Public
      Parallel triangle counting (exact)
      C++
      •0•0•0•0•Updated Feb 16, 2018Feb 16, 2018

    • algorithm.pcc

      Public
      Parallel clustering coefficient algorithm
      C++
      •0•0•0•0•Updated Feb 16, 2018Feb 16, 2018

    • damds

      Public
      MPI Implementation of WDA-SMACOF
      Java
      •
      Apache License 2.0
      •9•0•0•0•Updated Jan 19, 2018Jan 19, 2018

    • SPIDAL-MDAnalysis-Midas-tutorial

      Public
      Tutorial for SPIDAL presentation at workshop, showing how to use Midas radical.pilot to analyze an ensemble of MD trajectories with Path Similarity Analysis (as implemented in MDAnalysis).
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •2•0•0•0•Updated Aug 8, 2017Aug 8, 2017