Releases: marvel-nccr/quantum-mobile
v19.09.0
Quantum Mobile 19.09.0 is the first official release of Quantum Mobile with aiida-core 1.0 (beta 6).
The AiiDA python environment switches from python 2.7 to python 3.6.
Installation instructions
Get Quantum Mobile running on your computer in three simple steps:
- Download virtual machine image (3.5G)
http://bit.ly/2ZMG4Uo
MD5 hash: 8cc33fc9391308a401e351c9d4ae3ac0 - Install Virtual Box 6.0.0 or later
www.virtualbox.org - Import virtual machine image into Virtualbox (9.7G)
File => Import Appliance
Note: username: max, password: moritz
In case of issues, see the FAQ.
Changelog
Improvements
- first official Quantum Mobile release with AiiDA 1.0
- python environment switched from 2.7 to 3.6
Software updates
- aiida-core v1.0.0b6
- aiida-quantumespresso v3.0.0a5
- aiidalab v19.08.0a1
- Quantum ESPRESSO 6.4.1
Version Summary
This VM comes with:
- OS: Ubuntu 18.04.3 LTS, VirtualBox 6.0.10
- tools: slurm, openmpi, grace, gnuplot, xcrysden, jmol
- simulation codes:
- Quantum ESPRESSO v6.4.1
- Yambo v4.3.2
- fleur v0.27 MaXR3
- siesta v4.0.1
- cp2k v6.1
- wannier90 v3.0
- aiida v1.0.0b6
- aiida-quantumespresso v3.0.0a5
- aiida-cp2k v1.0.0b2
- pseudopotentials
- SSSP (PBE) accuracy v1.1
- SSSP (PBE) precision v1.1
- SG15 ONCV v1.1
v19.07.0
Quantum Mobile 19.07 is the last version of Quantum Mobile with AiiDA v0.12.x. We will continue to provide fixes for bugs in Quantum Mobile 19.07 (or updates for the AiiDA 0.12.x series) over the next months.
For the first time, this release installs simulation codes system-wide in /usr/local/bin, making it easier to share a Quantum Mobile server with multiple users.
Furthermore, all ansible roles are now installed from fixed git tags, which should make the build of this version of Quantum Mobile highly reproducible.
Installation instructions
Get Quantum Mobile running on your computer in three simple steps:
- Download virtual machine image (3.9G)
http://bit.ly/2KwdMrF
MD5 hash: 7ee49fd9d94cacd76167cbcd7e0b20ea - Install Virtual Box 6.0.0 or later
www.virtualbox.org - Import virtual machine image into Virtualbox (12G)
File => Import Appliance
Note: username: max, password: moritz
Changelog
Improvements
- now installing fixed versions of ansible roles for improved reproducibility
and tracking of changes between Quantum Mobile releases - now installing codes system-wide for better reuse in servers
- following ansible conventions
Software updates
- aiidalab v19.05.3
Build process
- ansible 2.7.10
- Vagrant v2.2.5
- vbguest v0.19.0
- bento/ubuntu-18.04 v201906.18.0
- Virtualbox v6.0.10
Version Summary
This VM comes with:
- OS: Ubuntu 18.04.2 LTS, VirtualBox 6.0.10
- tools: slurm, openmpi, grace, gnuplot, xcrysden, jmol
- simulation codes:
- Quantum ESPRESSO v6.4.1
- Yambo v4.3.2
- fleur v0.27 MaXR3
- siesta v4.0.1
- cp2k v6.1
- wannier90 v3.0
- aiida v0.12.4
- aiida-cp2k v0.9.0
- aiida-fleur v0.6.2
- aiida-quantumespresso v2.1.0
- aiida-siesta v0.9.10
- aiida-yambo v0.2.5
- aiida-wannier90 v1.0.0
- pseudopotentials
- SSSP (PBE) accuracy v1.0
- SSSP (PBE) precision v1.0
- SG15 ONCV v1.1
v19.05.0-tutorial
This is a pre-release with aiida-core 1.0.0b3, made specifically for the tutorial on writing reproducible workflows using AiiDA, taking place May 21st-24th in Lausanne, Switzerland.
Installation instructions
Get Quantum Mobile running on your computer in three simple steps:
- Download virtual machine image (3.4G)
http://bit.ly/2w3VneS
MD5 hash: 5f0ddb6f99c13b3cdeb513cdf7ee8409 - Install Virtual Box 6.0.0 or later
www.virtualbox.org - Import virtual machine image into Virtualbox (9.9G)
File => Import Appliance
Note: username: max, password: moritz
Improvements
- now installing fixed versions of ansible roles for improved reproducibility
and tracking of changes between Quantum Mobile releases
Software updates
- roles:
- marvel-nccr.add_user v0.2.1
- marvel-nccr.simulationbase v0.1.1
- aiida-core v1.0.0b3
- aiida-quantumespresso v3.0.0a3
Build process
- Virtualbox v6.0.8
v19.03.0
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:
- Download virtual machine image (3.6G)
http://bit.ly/2NEedBe
MD5 hash: 146b81c73e48a3bc884875be2cb6ac27 - Install Virtual Box 6.0.4 or later
www.virtualbox.org - 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
- Wannier90 v3.0.0
- 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
v18.10.0 Release Candidate 1
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:
- Download virtual machine image (4.3G)
http://bit.ly/2RSxnou
MD5 hash: 71346eb4b80caa071cd57c2f3f366f78 - Install Virtual Box 5.2.18 or later
www.virtualbox.org - 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
v18.06.0
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:
- Download virtual machine image (4.6G)
http://bit.ly/2xUejjU
MD5 hash: cab5f56192859a2d64c92404878e18ce - Install Virtual Box 5.2.12 or later
www.virtualbox.org - 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
v18.04.0
Installation instructions
Get Quantum Mobile running on your computer in three simple steps:
- Download virtual machine image (4.2G)
http://bit.ly/2Hz0mvp
MD5 hash: faef3ee4090d4343541749f705a6dd44 - Install Virtual Box 5.2.8 or later
www.virtualbox.org - 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
v18.03.0
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:
- Download virtual machine image (4.3G)
http://bit.ly/2FkxCSI
MD5 hash: 6b5d8b03f66a94dc2286e2fdcdf4778f - Install Virtual Box 5.2.8 or later
www.virtualbox.org - 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
v18.02.2
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. Image fixed as of Feb 21st, 2018
Please disable "Machine => Settings => Display => Untick 'Enable 3d acceleration'" (VM needs to be shut down for this)
Installation instructions
- Download virtual machine image (4.1G)
http://bit.ly/2BCLs3L
MD5 hash: 11c86610f52bd21e07025d007525630b - Install Virtual Box 5.2.6 or later
www.virtualbox.org - Import virtual machine image into Virtualbox (11G)
File => Import Appliance - 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
v18.02.1
This is a patch release.
Installation instructions
- Download virtual machine image (4.6G)
http://bit.ly/2CnrJC6
MD5 hash: fcbd3d7c2208f4c8777068ca084e2ad1 - Install Virtual Box 5.2.6 or later
www.virtualbox.org - Import virtual machine image into Virtualbox (12G)
File => Import Appliance - 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