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    10 repositories

    • a4x-pegasus-wms

      Public
      Pegasus WMS plugin for the A4X Orchestrator
      Python
      •
      Apache License 2.0
      •1•0•0•0•Updated Jan 8, 2026Jan 8, 2026

    • benchpark

      Public
      An open collaborative repository for reproducible specifications of HPC benchmarks and cross site benchmarking environments
      Python
      •
      Apache License 2.0
      •42•0•2•0•Updated Mar 16, 2025Mar 16, 2025

    • A4MD

      Public
      The project's harnessed knowledge of molecular structures' transformations at runtime can be used to steer simulations to more promising areas of the simulation space, identify the data that should be written to congested parallel file systems, and index generated data for retrieval and post-simulation analysis.
      C++
      •
      Apache License 2.0
      •0•0•0•0•Updated Feb 11, 2025Feb 11, 2025

    • analytics4md.github.io

      Public
      JavaScript
      •1•1•0•0•Updated Feb 11, 2025Feb 11, 2025

    • A4MD-TrimTraj

      Public
      The project's harnessed knowledge of molecular structures' transformations at runtime can be used to steer simulations to more promising areas of the simulation space, identify the data that should be written to congested parallel file systems, and index generated data for retrieval and post-simulation analysis.
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Jan 10, 2025Jan 10, 2025

    • dspaces-spack

      Public
      A Spack repo for DataSpaces 2.x
      Python
      •1•0•0•0•Updated Feb 19, 2024Feb 19, 2024

    • insitu-ensemble-simulator

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Aug 19, 2022Aug 19, 2022

    • plumed2

      Public
      Development version of plumed 2
      C++
      •
      GNU Lesser General Public License v3.0
      •319•0•0•0•Updated Oct 7, 2021Oct 7, 2021

    • mdtraj

      Public
      A modern, open library for the analysis of molecular dynamics trajectories
      C
      •
      GNU Lesser General Public License v2.1
      •291•0•0•0•Updated Feb 13, 2019Feb 13, 2019

    • Catch2

      Public
      A modern, C++-native, header-only, test framework for unit-tests, TDD and BDD - using C++11, C++14, C++17 and later (or C++03 on the Catch1.x branch)
      C++
      •
      Boost Software License 1.0
      •3.2k•0•0•0•Updated Jan 11, 2019Jan 11, 2019