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--- | ||
blogpost: true | ||
author: Chris Sewell | ||
date: 2020-11-30 | ||
category: Full | ||
tags: aws,desktop,alpha-release,aiida-core-1.5 | ||
--- | ||
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# v20.11.0a | ||
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:::{warning} | ||
This version is a pre-release. | ||
Although there are no known bugs, it should be used with caution. | ||
::: | ||
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## Installation instructions | ||
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Get Quantum Mobile Desktop running on your computer in three simple steps: | ||
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1. Download virtual machine image (4.2 GB) | ||
<https://bit.ly/2VlwMyT> | ||
Filename: `quantum_mobile_20.11.0a.ova` | ||
MD5 hash: `a964f0dae2646d0d2ed7acf755d4e1f4` | ||
2. Install Virtual Box 6.1.6 or later (see <https://www.virtualbox.org>) | ||
3. Import virtual machine image into Virtualbox (12.3 GB) | ||
File => Import Appliance | ||
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Login credentials: username: `max`, password: `moritz`. | ||
The default configuration of `2` cores and `1536` MB RAM can be adjusted in the VM settings. | ||
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Alternatively, Quantum Mobile is available as a public image on [Amazon Web Services](https://aws.amazon.com/) (see [finding shared AMIs](https://docs.aws.amazon.com/AWSEC2/latest/UserGuide/usingsharedamis-finding.html)). | ||
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Public AMI: ami-0a7947fe5ddeb4638 | ||
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## Changelog | ||
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The key additions for this release are: | ||
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- aiida-core v1.5.0 (in a Python 3.7 environment) | ||
- Jupyter Lab (and NodeJS) installation | ||
- Big-DFT executable and AiiDa plugin | ||
- Abinit executable and AiiDa plugin | ||
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See the software summary for more information. | ||
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Note, AiiDA Lab is not included in this image, due to ongoing changes in its implementation, but is intended for a future release. | ||
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This release also follows a major refactoring of the build process, testing and documentation, to provide a more user-friendly experience. | ||
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## Contact | ||
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For issues encountered during installation, please first consult the [FAQ page](https://github.com/marvel-nccr/quantum-mobile/wiki/Frequently-Asked-Questions#virtualbox-installationstartup-issues). | ||
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Please direct inquiries regarding Quantum Mobile to the [AiiDA mailinglist](http://www.aiida.net/mailing-list/) | ||
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### Build Process | ||
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Desktop: | ||
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- OS: `MacOSX` | ||
- Ansible: `2.10.2` | ||
- Vagrant: `2.2.9` | ||
- Virtualbox: `6.1.10r138449` | ||
- Base VM Image: `bento/ubuntu-18.04` | ||
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AWS: | ||
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- Ubuntu Server 18.04 LTS (HVM), SSD Volume Type - ami-00ddb0e5626798373 (64-bit x86) / ami-074db80f0dc9b5f40 (64-bit Arm) | ||
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### Software Summary | ||
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```ini | ||
[MPI libraries] | ||
openmpi = Run using 'mpirun <NUMPROCS> <EXECNAME>' | ||
[Plotting Tools] | ||
available tools = xmgrace, gnuplot, xcrysden, jmol | ||
[Atomic Tools] | ||
available tools = cif2cell | ||
[Quantum Mobile] | ||
version = 20.11.0a | ||
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' | ||
[siesta] | ||
version = v4.1-rc2 | ||
usage = siesta is compiled and installed in /usr/local. Simply run 'siesta' or any of its utilites: | ||
mprop | ||
fat | ||
gnubands | ||
eigfat2plot | ||
mprop | ||
fat | ||
gnubands | ||
eigfat2plot | ||
mprop | ||
fat | ||
gnubands | ||
eigfat2plot | ||
mprop | ||
fat | ||
gnubands | ||
eigfat2plot | ||
mprop | ||
fat | ||
gnubands | ||
eigfat2plot | ||
mprop | ||
fat | ||
gnubands | ||
eigfat2plot | ||
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_tbtrans = Transport post-processor | ||
[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' | ||
[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. | ||
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 'aiida' kernel. | ||
``` |
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