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This release moves from Ubuntu 16.04 to 18.04 and from the torque to the slurm scheduler.

Installation instructions

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

  1. Download virtual machine image (3.6G)
    http://bit.ly/2NEedBe
    MD5 hash: 146b81c73e48a3bc884875be2cb6ac27
  2. Install Virtual Box 6.0.4 or later
    www.virtualbox.org
  3. Import virtual machine image into Virtualbox (11G)
    File => Import Appliance

Note: username: max, password: moritz

Changelog

Improvements

  • add link to FAQ on desktop
  • switch from torque to slurm scheduler
  • fix bug with slurm nodes not being up

Software updates

  • Ubuntu 18.04 LTS
  • Quantum Espresso v6.3
  • cp2k v6.1
  • yambo v4.3.2
  • fleur 0.27 MaXR3
  • siesta v4.0.2
  • aiida-core v0.12.3
  • aiidalab v19.03.0

Build process

  • ansible 2.7.5
  • Vagrant v2.2.4
    • vbguest v0.17.1
    • bento/ubuntu-18.04 v201812.27.0
  • Virtualbox v6.0.4
Assets 2

@ltalirz ltalirz released this Oct 16, 2018

This release moves from Ubuntu 16.04 to 18.04 and from the torque to the slurm scheduler.

Since this involves a significant number of changes, please consider this a release candidate - feedback on the release candidate is highly welcome at the AiiDA mailing list. A stable release should follow soon.

Installation instructions

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

  1. Download virtual machine image (4.3G)
    http://bit.ly/2RSxnou
    MD5 hash: 71346eb4b80caa071cd57c2f3f366f78
  2. Install Virtual Box 5.2.18 or later
    www.virtualbox.org
  3. Import virtual machine image into Virtualbox (12G)
    File => Import Appliance

Note: username: max, password: moritz

Changelog

Improvements

  • Switch from Ubuntu 16.04 LTS to Ubuntu 18.04 LTS
  • switch from torque to slurm scheduler
  • add link to FAQ on desktop

Software updates

  • Quantum Espresso v6.3
  • cp2k v6.1
  • yambo v4.2.4
  • fleur 0.27 MaXR3
  • siesta v4.0.2
  • aiida-core v0.12.2
  • aiidalab v18.10.1
  • aiida-fleur v0.6.2

Build process

  • Vagrant v2.1.6
  • Virtualbox v5.2.18

Contact

Please direct inquiries regarding Quantum Mobile to the AiiDA mailinglist

Assets 2

@ltalirz ltalirz released this Jun 7, 2018 · 31 commits to master since this release

This release involves a major change under the hood - the individual roles for setting up Quantum Mobile have been moved to their independent repositories and can all be run and combined independently, thus dramatically simplifying the task of creating and maintaining multiple variants of Quantum Mobile.

Installation instructions

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

  1. Download virtual machine image (4.6G)
    http://bit.ly/2xUejjU
    MD5 hash: cab5f56192859a2d64c92404878e18ce
  2. Install Virtual Box 5.2.12 or later
    www.virtualbox.org
  3. Import virtual machine image into Virtualbox (12G)
    File => Import Appliance

Note: username: max, password: moritz

Changelog

Improvements

  • Add /scratch directory
  • Using shared folders no longer requires sudo
  • Move from a subset of packages to the full AiiDA Lab environment present on aiidalab.materialscloud.org (thus the slight increase in size)

Build process

  • Separate roles into independent repositories
  • Roles are installed via ansible-galaxy
  • Continuous integration tests for individual roles

Version Summary

The VM comes with:

  • OS: Ubuntu 16.04.4 LTS, VirtualBox Guest Additions 5.2.12
  • tools: torque, openmpi, xmgrace, gnuplot, xcrysden, jmol
  • qm codes:
    • Quantum ESPRESSO v6.2.1
    • Yambo v4.2.1
    • fleur v0.27 MaXR2.1
    • siesta v4.0.1
    • cp2k v5.1
    • wannier90 v2.1
  • aiida v0.12.0
    • aiida-quantumespresso v2.0.1
    • aiida-fleur v0.6.0
    • aiida-siesta v0.9.8
    • aiida-cp2k v0.9
    • aiida-yambo v0.2.5
    • aiida-wannier90 v1.0.0
  • pseudopotentials
    • SSSP (PBE) accuracy v1.0
    • SSSP (PBE) efficiency v1.0
    • SG15 ONCV v1.1

Contact

Please direct inquiries regarding Quantum Mobile to the AiiDA mailinglist

Assets 2

@ltalirz ltalirz released this Apr 18, 2018 · 75 commits to master since this release

Installation instructions

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

  1. Download virtual machine image (4.2G)
    http://bit.ly/2Hz0mvp
    MD5 hash: faef3ee4090d4343541749f705a6dd44
  2. Install Virtual Box 5.2.8 or later
    www.virtualbox.org
  3. Import virtual machine image into Virtualbox (11G)
    File => Import Appliance

Note: username: max, password: moritz

Changelog

Software updates

  • aiida-core v0.11.4
  • aiida-quantumespresso v2.0.0
  • aiida-cp2k v0.9.0
  • aiida-yambo v0.2.5

Improvements

  • Switch to Chromium browser as Firefox struggles with WebGL
  • Add cp2k data directory
  • AiiDA Daemon is now a system service - no need to start it or shut it down
  • Import SSSP from AiiDA export files hosted on the Materials Cloud Archive

Build process

  • Add variables that can be used to turn on/off features for
    increased flexibility (e.g. to install Quantum Mobile as a
    server):

    • 'headless': if true, avoids GUI-related setup
    • 'release_notes': if false, does not add release notes
  • Running the ansible roles on a different host is now as easy as
    ansible-playbook playbook.yml -i inventory_file

  • Adjustments for ansible 2.5

Version Summary

The VM comes with:

  • OS: Ubuntu 16.04.4 LTS, VirtualBox Guest Additions 5.2.8
  • tools: torque, openmpi, xmgrace, gnuplot, xcrysden, jmol
  • qm codes:
    • Quantum ESPRESSO v6.2.1
    • Yambo v4.2.1
    • fleur v0.27 MaXR2.1
    • siesta v4.0.1
    • cp2k v5.1
    • wannier90 v2.1
  • aiida v0.11.4
    • aiida-quantumespresso v2.0.0
    • aiida-fleur v0.6.0
    • aiida-siesta v0.9.8
    • aiida-cp2k v0.9.0
    • aiida-yambo v0.2.5
    • aiida-wannier90 v1.0.0
  • pseudopotentials
    • SSSP (PBE) accuracy v1.0
    • SSSP (PBE) efficiency v1.0
    • SG15 ONCV v1.1

Contact

Please direct inquiries regarding Quantum Mobile to the AiiDA mailinglist

Assets 2
Apr 6, 2018
reconnect to jupyter kernel if present
fix #57

@ltalirz ltalirz released this Mar 6, 2018 · 96 commits to master since this release

This release adds the Wannier90 code and its AiiDA plugin to Quantum Mobile.

Installation instructions

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

  1. Download virtual machine image (4.3G)
    http://bit.ly/2FkxCSI
    MD5 hash: 6b5d8b03f66a94dc2286e2fdcdf4778f
  2. Install Virtual Box 5.2.8 or later
    www.virtualbox.org
  3. Import virtual machine image into Virtualbox (11G)
    File => Import Appliance

Note: username: max, password: moritz

Changelog

Improvements

  • Add Wannier90 v2.1
  • Add aiida-wannier90 v1.0.0

Build process

  • VM image built using Virtualbox 5.2.8

Version Summary

The VM comes with:

  • OS: Ubuntu 16.04.4 LTS, VirtualBox Guest Additions 5.2.8
  • tools: torque, openmpi, xmgrace, gnuplot, xcrysden, jmol
  • qm codes:
    • Quantum ESPRESSO v6.2.1
    • Yambo v4.2.1
    • fleur v0.27 MaXR2.1
    • siesta v4.0.1
    • cp2k v5.1
    • wannier90 v2.1
  • aiida v0.11.0
    • aiida-quantumespresso v1.0.0
    • aiida-fleur v0.6.0
    • aiida-siesta v0.9.8
    • aiida-cp2k v0.7
    • aiida-yambo v0.2.4
    • aiida-wannier90 v1.0.0
  • pseudopotentials
    • SSSP (PBE) accuracy v1.0
    • SSSP (PBE) efficiency v1.0
    • SG15 ONCV v1.1

Contact

Please direct inquiries regarding Quantum Mobile to the AiiDA mailinglist

Assets 2

@ltalirz ltalirz released this Feb 19, 2018 · 113 commits to master since this release

This release updates AiiDA to v0.11.0

Bugfix note: There is currently a bug in the Guest additions module shipped with Virtualbox 5.2.6.
Please disable "Machine => Settings => Display => Untick 'Enable 3d acceleration'" (VM needs to be shut down for this)
Image fixed as of Feb 21st, 2018

Installation instructions

  1. Download virtual machine image (4.1G)
    http://bit.ly/2BCLs3L
    MD5 hash: 11c86610f52bd21e07025d007525630b
  2. Install Virtual Box 5.2.6 or later
    www.virtualbox.org
  3. Import virtual machine image into Virtualbox (11G)
    File => Import Appliance
  4. Log in using username / password: max / moritz

Software Updates

  • aiida-core v0.11.0
  • aiida-siesta v0.11.5

Contact

Please direct inquiries regarding Quantum Mobile to the AiiDA mailinglist

Assets 2

@ltalirz ltalirz released this Feb 16, 2018 · 116 commits to master since this release

This is a patch release.

Installation instructions

  1. Download virtual machine image (4.6G)
    http://bit.ly/2CnrJC6
    MD5 hash: fcbd3d7c2208f4c8777068ca084e2ad1
  2. Install Virtual Box 5.2.6 or later
    www.virtualbox.org
  3. Import virtual machine image into Virtualbox (12G)
    File => Import Appliance
  4. Log in using credentials max / moritz

Bugfixes

  • rename app directories in order to be compatible with app manager
  • mc-home: fix syntax error caused by empty configuration file
  • mc-aiida: remove imports from mc-surface app in workflow manager

Contact

Please direct inquiries regarding Quantum Mobile to the AiiDA mailinglist

Assets 2

@ltalirz ltalirz released this Feb 15, 2018 · 117 commits to master since this release

You can now run Jupyter Apps using AiiDA inside Quantum Mobile,
just as if you were running on jupyter.materialslcoud.org.

Bugfix Note: A left-over file currently blocks starting the Jupyter Home App. In order to remove it, please paste the following into a terminal:
rm /project/apps/home/.launcher.conf
This needs to be repeated the next time the home app is started.
A fixed VM image will be released in the next few hours.

screen shot 2018-02-15 at 14 42 42

Installation instructions

  1. Download virtual machine image (4.6G)
    http://bit.ly/2F3SXjW
    MD5 hash: 52e2cce90a101225d21973d9ebe70ca2
  2. Install Virtual Box 5.2.6 or later
    www.virtualbox.org
  3. Import virtual machine image into Virtualbox (11G)
    File => Import Appliance
  4. Log in using credentials max / moritz

Software Updates

  • aiida-yambo v0.2.4
  • aiida-siesta v0.9.8
  • QE 6.2.1
  • SSSP (PBE) accuracy 1.0
  • SSSP (PBE) efficiency 1.0

Build process

  • VM image built using Virtualbox 5.2.6 + Guest Additions 5.2.7

Version Summary

The VM comes with:

  • OS: Ubuntu 16.04.3 LTS
  • tools: torque, openmpi, xmgrace, gnuplot, xcrysden, jmol
  • qm codes:
    • Quantum ESPRESSO v6.2.1
    • Yambo v4.2.1
    • fleur v0.27 MaXR2.1
    • siesta v4.0.1
    • cp2k v5.1
  • aiida v0.10.1
    • aiida-quantumespresso v1.0.0
    • aiida-fleur v0.6.0
    • aiida-siesta v0.9.8
    • aiida-cp2k v0.7
    • aiida-yambo v0.2.4
  • pseudopotentials
    • SSSP (PBE) accuracy v1.0
    • SSSP (PBE) efficiency v1.0
    • SG15 ONCV v1.1

Contact

Please direct inquiries regarding Quantum Mobile to the AiiDA mailinglist

Assets 2

@ltalirz ltalirz released this Dec 22, 2017 · 131 commits to master since this release

Improvements

  • Add Quantum Mobile Logo
  • Add AiiDA Demos

Software updates

  • yambo 4.2.1
  • fleur 0.27 MaXR2.1
  • aiida 0.10.1
  • aiida-cp2k 0.7

Build process

  • VM image built using Virtualbox 5.2.4
  • Size of VM image and virtual disk added to install instructions

Installation instructions

  1. Download virtual machine image (4.6G)
    http://bit.ly/2EdtDdq
  2. Install Virtual Box 5.2.4 or later
    www.virtualbox.org
  3. Import virtual machine image into Virtualbox (12G)
    File => Import Appliance
  4. Log in using credentials max / moritz

Contact

Please direct inquiries regarding Quantum Mobile to the AiiDA mailinglist

Assets 2
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