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v21.03.18-qe

v21.03.18-qe#

A Virtual Machine for Computational Materials Science (Quantum Espresso Only)

This release is intended for use with: https://aiida-tutorials.readthedocs.io/en/tutorial-qe-short/

Installation instructions#

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

  1. Download virtual machine image (3.5 GB)

    • URL (Google Drive): http://bit.ly/2OLjz2o

    • Filename: quantum_mobile_21.03.18-qe.ova

    • MD5 hash: 5b6eab7e891e6c8421d74c4f85dd4a4a

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

  3. Import virtual machine image into Virtualbox (10.4 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 Quantum Mobile support channel in the AiiDA Discourse

Changelog#

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 = 21.03.18-qe
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
[AiiDA]
version = 1.5.2
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-quantumespresso = 3.4.0
[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 Apps]
home = v21.02.0
aiidalab-widgets-base = v1.0.0b15
quantum-espresso = v20.12.0
v20.06.1 (desktop)   v21.05.1
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