v20.03.0

Quantum Mobile Desktop Edition 20.03.0 ships with AiiDA 1.1.1 and numerous updates and bug fixes to both the VM setup and AiiDA plugins. For the first time, Quantum Mobile includes BigDFT, aiida-bigdft and WannierTools.

Installation instructions

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

1. Download virtual machine image (3.8G)
   http://bit.ly/38ToimH
   Filename: quantum_mobile_20.03.0.ova
   MD5 hash: 697a1f28c899a1b4d37a44989f4ac1d9
2. Install Virtual Box 6.1.4 or later
   www.virtualbox.org
3. Import virtual machine image into Virtualbox (12G)
   File => Import Appliance

Note: username: max, password: moritz

Contact

For issues encountered during installation, please first consult the FAQ page.

Please direct inquiries regarding Quantum Mobile to the AiiDA mailinglist

Changelog

Improvements

• add WannierTools
• add bigdft 1.9.0
• add aiida-bigdft v0.1.0a0

Build process

• ansible 2.9.5
• Vagrant v2.2.7
  • vbguest v0.23.0
  • bento/ubuntu-18.04 v202002.04.0
• Virtualbox v6.1.4

Software updates

• yambo 4.5.1
• siesta 4.1-rc1
• cp2k 7.1
• wannier90 3.1
• aiida v1.1.0
  • aiida-yambo 1.0
  • aiidalab v20.2.0b2
  • aiida-wannier90 v2.0.0

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 v2.0.0
• pseudopotentials
  • SSSP (PBE) accuracy v1.1
  • SSSP (PBE) precision v1.1
  • SG15 ONCV v1.1