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HPC Software and Libraries

  • Created by Andreas Fischer, last updated by Mikheil Sekania on 03. April 2024 1 minute read

  • Compilers and Libraries
    • AMD AOCC incl. AOCL
      • AOCC Clang/Clang++
      • AOCC Flang
      • Clang and Flang Options
      • High Performance Math Libraries
        • BLIS
        • libFLAME
        • FFTW
        • LibM
        • AOCL-Spase
    • GNU Compiler Collection
    • Intel Compilers via OneAPI incl. MKL
    • MPI Libraries
    • Nvidia CUDA Toolkit
    • Nvidia HPC-SDK
  • Container with Apptainer
  • Interpreters
    • Julia and Julia package management
    • Python and conda package management
    • R and CRAN package management
  • Common Software
    • Blender
  • Scientific Software Packages
    • COMSOL
    • CP2K
    • CRYSTAL
    • DFTB+
    • ELK
    • GAUSSIAN
    • GROMACS
    • LAMMPS
    • NWChem
    • ORCA
    • PLUMED
    • Quantum ESPRESSO
    • SIMPSON
    • TURBOMOLE
    • VASP
    • XTB
    • Q-Chem
  • Misc Tools
    • slurm-helper convenience scripts






  • scientific-software
  • tools
  • software
  • scientific-packages
  • hpc
  • compiler
  • interpreters
  • libraries
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