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v20.03.1 (desktop)

v20.03.1 (desktop)#

Installation instructions#

Get Quantum Mobile running on your computer in three simple steps:

  1. Download virtual machine image (3.9G)

  2. Install Virtual Box 6.1.4 or later www.virtualbox.org

  3. Import virtual machine image into Virtualbox (13G) File => Import Appliance

Note: username: max, password: moritz

Changelog#

Bug fixes#

  • make pseudopotentials available in AiiDA again

Improvements#

  • add aiida-wannier90-workflows

Software updates#

  • aiida-wannier90 v2.0.1

Version Summary#

This VM comes with:

  • OS: Ubuntu 18.04.4 LTS, VirtualBox 6.1.4

  • tools: atomistic (xcrysden, jmol, cif2cell, ase, pymatgen, seekpath, spglib, pycifrw), visualization (grace, gnuplot, matplotlib, bokeh, jupyter), simulation environment (slurm, OpenMPI, FFT/BLAS/LAPACK, gcc, gfortran, singularity)

  • simulation codes:

    • Quantum ESPRESSO v6.5

    • yambo v4.5.1

    • fleur v0.30 MaXR4

    • siesta v4.1-rc1

    • cp2k v7.1

    • wannier90 v3.1

    • bigdft 1.9.0

  • aiida v1.1.1

    • aiida-cp2k v1.0.0b6

    • aiida-quantumespresso v3.0.0a6

    • aiida-siesta v1.0.0

    • aiida-fleur v1.0.0a0

    • aiida-bigdft v0.1.0a0

    • aiida-yambo v1.0.0

    • aiida-wannier v2.0.1

    • aiida-wannier-workflows v1.0.1

  • pseudopotentials

    • SSSP (PBE) accuracy v1.1

    • SSSP (PBE) precision v1.1

    • SG15 ONCV v1.1

  v20.05.1 (cloud)
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