v20.06.1 (desktop)

Installation instructions

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

  1. Download virtual machine image (3.4G) https://bit.ly/3gEZqDL Filename: quantum_mobile_20.06.1.ova MD5 hash: dba6be9e60e5adf1618a6e251e579c1b

  2. Install Virtual Box 6.1.6 or later www.virtualbox.org

  3. Import virtual machine image into Virtualbox (9.9G) File => Import Appliance

Login credentials: username: max, password: moritz. The default configuration of 2 cores and 1536 MB RAM can be adjusted in the VM settings.

Changelog

Improvements

  • First official Quantum Mobile release with AiiDA 1.3.0

Software summary

  • OS: Ubuntu 18.04.4 LTS, VirtualBox 6.1.10

  • 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)

  • aiida-core 1.3.0

    • aiida-bands-inspect 0.4.0

    • aiida-codtools 2.1.0

    • aiida-cp2k 1.1.0

    • aiida-ddec 1.0.0a1

    • aiida-diff 1.2.0

    • aiida-fleur 1.1.0

    • aiida-lsmo 1.0.0b2

    • aiida-optimize 0.3.1

    • aiida-qeq 1.0.0a1

    • aiida-quantumespresso 3.0.0

    • aiida-raspa 1.1.1

    • aiida-siesta 1.0.1

    • aiida-tbmodels 0.4.0rc1

    • aiida-tools 0.3.3

    • aiida-vasp 0.2.4

    • aiida-wannier90 2.0.1

    • aiida-wannier90-workflows 1.0.1

    • aiida-yambo 1.1.1

    • aiida-zeopp 1.1.1

    • aiidalab 20.7.0b2

  • simulation codes:

    • Quantum Espresso 6.5

    • Yambo 4.5.1

    • fleur 0.30 MaX4

    • siesta v4.1-rc1

    • cp2k 7.1

    • Wannier90 3.1.0

  • pseudopotentials

    • SSSP (PBE) accuracy v1.1

    • SSSP (PBE) precision v1.1

    • SG15 ONCV v1.1

Build process

  • ansible 2.9.10

  • Vagrant v2.2.9

    • vbguest v0.24.0

    • bento/ubuntu-18.04 v202005.21.0

  • Virtualbox v6.1.10

Known Issues

BigDFT is not installed, since a fix is outstanding for https://github.com/marvel-nccr/ansible-role-bigdft/issues/8.