v19.12.0 Release Candidate 1

Quantum Mobile 19.12.0RC1 is the first Quantum Mobile to ship with an official release of AiiDA 1.0.
This release candidate already contains updates for a number of MaX codes - further updates (siesta, bigdft) are planned for the upcoming stable release.

Installation instructions

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

1. Download virtual machine image (3.5G)
   http://bit.ly/2Ej5bWm
   Filename: quantum_mobile_19.12.0RC1.ova
   MD5 hash: 65fec9c892e51582da3c6406f895b448
2. Install Virtual Box 6.0.0 or later
   www.virtualbox.org
3. Import virtual machine image into Virtualbox (11G)
   File => Import Appliance

Note: username: max, password: moritz
In case of issues, see the FAQ.

Contact

Please direct inquiries regarding Quantum Mobile to the AiiDA mailinglist

Changelog

Improvements

• first Quantum Mobile release with AiiDA 1.0
• add cif2cell utility

Software updates

• aiida-core v1.0.1
  • aiida-cp2k v1.0.0b4
  • aiida-quantumespresso v3.0.0a5
  • aiida-siesta v1.0.0
  • aiida-fleur v1.0.0a0
  • aiida-bigdft v0.1.0a0
• aiidalab v19.11.0a2
• yambo 4.4
• QE 6.5 with EPW and Wannier90
• fleur 0.30 MaxR4

Version Summary

This VM comes with:

• OS: Ubuntu 18.04.3 LTS, VirtualBox 6.0.14
• tools: slurm, openmpi, grace, gnuplot, xcrysden, jmol, cif2cell
• simulation codes:
  • Quantum ESPRESSO v6.5
  • yambo v4.4
  • fleur v0.30 MaXR4
  • siesta v4.0.1
  • cp2k v6.1
  • wannier90 v3.0
• aiida v1.0.1
  • aiida-cp2k v1.0.0b4
  • aiida-quantumespresso v3.0.0a5
  • aiida-siesta v1.0.0
  • aiida-fleur v1.0.0a0
  • aiida-bigdft v0.1.0a0
• pseudopotentials
  • SSSP (PBE) accuracy v1.1
  • SSSP (PBE) precision v1.1
  • SG15 ONCV v1.1