v20.11.2a

Warning

This version is a pre-release. Although there are no known bugs, it should be used with caution.

Installation instructions

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

  1. Download virtual machine image (4.4 GB)

    • URL: https://bit.ly/340JDel

    • Filename: quantum_mobile_20.11.2a.ova

    • MD5 hash: 76289811639bf20e9de62194ce3bd364

  2. Install Virtual Box 6.1.6 or later (see https://www.virtualbox.org)

  3. Import virtual machine image into Virtualbox (13.2 GB) 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.

Alternatively, this Quantum Mobile is available as a Docker image: https://hub.docker.com/r/marvelnccr/quantum-mobile

Contact

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

Please direct inquiries regarding Quantum Mobile to the AiiDA mailinglist

Changelog

This release follows from v20.11.0a to additionally:

  • Upgrade siesta to version MaX-1.2.0

  • Fix the executable path of the abinit-0.1.0a0-abinit@localhost AiiDA code

  • Improve the Slurm resource initiation; this service will dynamically configure Slurm with the correct hostname, #CPUs, etc for the launched VM

  • Include the new AiiDA Lab deployment

See the software summary for more information.

Build Process

  • OS: MacOSX

  • Ansible: 2.10.2

  • Vagrant: 2.2.9

  • Virtualbox: 6.1.16r140961

  • Base VM Image: bento/ubuntu-18.04

Software Summary

[MPI libraries]
openmpi = Run using 'mpirun <NUMPROCS> <EXECNAME>'
[Plotting Tools]
available tools = xmgrace, gnuplot, xcrysden, jmol
[Atomic Tools]
available tools = cif2cell
[Quantum Mobile]
version = 20.11.2a
Operating System = Ubuntu 18.04.5 LTS
Login credentials = max / moritz
[Quantum ESPRESSO]
version = 6.5
usage = Quantum ESPRESSO is installed in /usr/local. 'pw.x', 'cp.x', ... have been added to the PATH
[Yambo]
version = 4.5.2
usage = Yambo is compiled and installed in /usr/local. Simply run 'yambo'.
[fleur]
version = 0.30 MaX4
usage = fleur is compiled and installed in /usr/local. The folder with executables is added to the path, so simply run 'fleur'
[cp2k]
usage = cp2k binary was downloaded from source forge. simply run 'cp2k.ssmp'
version = 7.1
[Wannier90]
version = 3.1.0
usage = Wannier90 is installed in /usr/local. 'wannier90.x', 'postw90.x', ... have been added to the PATH
[bigdft]
version = 4855f2cd
usage = bigdft is compiled and installed in /usr/local. simply run 'bigdft'
[siesta]
version = MaX-1.2.0
usage = siesta is compiled and installed in /usr/local. Simply run 'siesta' or any of its utilites:
   mprop
   fat
   gnubands
   eigfat2plot ...
   ...
utility_plstm = Post-processor for LDOS or RHO data for STM imaging
utility_stm = Generator of LDOS data (with opt wf projection) for STM imaging
utility_unfold = Unfolding utility
utility_denchar = Charge density and wave-function plotting
utility_g2c_ng = Converter from native grid to Cube format
utility_macroave = Macroscopic averages processor
utility_mprop = COOP/COHP processor
utility_fat = Fat-bands processor
utility_gnubands = Band-structure plotting
utility_eigfat2plot = Fat-bands plotting
utility_readwfx = Read contents of WFSX files
utility_vibra = Computes phonon frequencies
utility_fcbuild = Pre-processor for force-constant calculation
utility_tbtrans = Transport post-processor
pps = PSML pseudopotentials have been downloaded to: /usr/local/share/siesta
[abinit]
version = 9.2.1
usage = abinit is compiled and installed in /usr/local. Simply run 'abinit'.
[AiiDA]
version = 1.5.0
usage = AiiDA is installed in a Python 3.7 venv: ${HOME}/.virtualenvs/aiida. Type 'workon aiida' to get access to the 'verdi' commands. See https://aiidateam.github.io/aiida-registry for plugin information.
computers = localhost has already been set up and configured. List all available computers with 'verdi computer list -a'
SSSP_1.1_efficiency = pseudopotential family SSSP_1.1_efficiency: Standard Solid State Pseudopotentials (efficiency) for the PBE functional homepage: https://materialscloud.org/sssp/
SSSP_1.1_precision = pseudopotential family SSSP_1.1_precision: Standard Solid State Pseudopotentials (precision) for the PBE functional homepage: https://materialscloud.org/sssp/
sg15-oncv-1.1 = pseudopotential family sg15-oncv-1.1: SG15 Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials homepage: http://www.quantum-simulation.org/potentials/sg15_oncv/
[AiiDA Plugins]
aiida-abinit = 0.1.0a0
aiida-bigdft = 0.2.1a2
aiida-cp2k = 1.2.0
aiida-fleur = 1.1.2
aiida-quantumespresso = 3.2.0
aiida-siesta = 1.1.0
aiida-wannier90 = 2.0.1
aiida-wannier90_workflows = 1.0.1
aiida-yambo = 1.1.3
[Jupyter Lab]
usage = Jupyter is installed in a Python 3.7 venv: ${HOME}/.virtualenvs/jupyter. Type 'aiida-jupyterlab' to launch Jupyter Lab, and select the 'python3' kernel.
[AiiDALab]
versions =
   aiidalab/aiidalab-home:v20.11.0
   aiidalab/aiidalab-widgets-base:v1.0.0b14
usage = Type 'aiida-aiidalab' to launch AiiDALab.