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Installation steps for various programs like VASP, LAMMPS, Quantum Espresso, Siesta in parallel

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Installing OpenMPI, VASP, LAMMPS, QE, Siesta, etc with MPI

Installation steps for various materials modelling programs like VASP, LAMMPS, Quantum Espresso, Siesta, etc. Most codes deal with Density Functional Theory (DFT) and Molecular Dynamics (MD). All the steps are put in the Wiki up there ☝🏽

My system build:

  • Ubuntu 16.04 LTS
  • Intel compilers from Intel Parallel XE Studio 2017.0.035 (student version)- Also works for v2019

Instructions included for the following packages:

  • DFT
    • VASP with Wannier and VTST
    • Siesta with tbtrans
    • Quantum Espresso
    • GOLLUM-2
    • Abinit
    • Phonopy, phono3py, ShengBTE
  • Molecular Dynamics
    • LAMMPS
  • Post-processing and Visualization
    • Pymatgen, XCrysden, Anaconda
  • More, maybe in future

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Installation steps for various programs like VASP, LAMMPS, Quantum Espresso, Siesta in parallel

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