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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,143 @@ | ||
| --- | ||
| blogpost: true | ||
| author: Quantum Mobile | ||
| date: 2021-04-16 | ||
| category: Full | ||
| tags: desktop,docker,alpha-release,aiida-core-1.5 | ||
| --- | ||
|
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| # Quantum Mobile (16.04.21a) | ||
|
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| A Virtual Machine for Computational Materials Science | ||
|
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| ## Installation instructions | ||
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| Get Quantum Mobile running on your computer in three simple steps: | ||
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| 1. Download virtual machine image (4.7 GB) | ||
| - URL: <https://bit.ly/3v11EV8> | ||
| - Filename: `quantum_mobile_16.04.21a.ova` | ||
| - MD5 hash: `293b2b7f268870f1dc7bf5b8a0c0ffa6` | ||
| 2. Install Virtual Box 6.1.6 or later (see <https://www.virtualbox.org>) | ||
| 3. Import virtual machine image into Virtualbox (14.0 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, this Quantum Mobile is available as a Docker image: <https://hub.docker.com/r/marvelnccr/quantum-mobile> | ||
|
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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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| ## Changelog | ||
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| - ✨ NEW: Added `nwchem` simulation code | ||
| - ⬆️ UPDATE: aiida-core (1.5.2) and plugins | ||
| - ‼️ BREAKING: AiiDA codes labelled by executable version | ||
| - ✨ NEW: Added quantum-espresso AiiDAlab app | ||
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| See the software summary for more information. | ||
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| ### Build Process | ||
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| - OS: `MacOSX` | ||
| - Ansible: `2.10.2` | ||
| - Vagrant: `2.2.9` | ||
| - Virtualbox: `6.1.18r142142` | ||
| - Base VM Image: `bento/ubuntu-18.04` | ||
|
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| ### Software Summary | ||
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| ```ini | ||
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| [MPI libraries] | ||
| openmpi = Run using 'mpirun <NUMPROCS> <EXECNAME>' | ||
| [Plotting Tools] | ||
| available tools = xmgrace, gnuplot, xcrysden, jmol | ||
| [Atomic Tools] | ||
| available tools = cif2cell | ||
| [Quantum Mobile] | ||
| version = 16.04.21a | ||
| 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 = 1.9.1 | ||
| usage = bigdft is compiled and installed in /usr/local. simply run 'bigdft' | ||
| [nwchem] | ||
| version = 7.0.2 | ||
| usage = nwchem is compiled and installed in /usr/bin. Simply run 'nwchem'. | ||
| [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 ... | ||
| ... | ||
| 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 = 1.5.2 | ||
| 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-abinit = 0.2.0a1 | ||
| aiida-bigdft = 0.2.1a2 | ||
| aiida-cp2k = 1.2.0 | ||
| aiida-fleur = 1.1.4 | ||
| aiida-nwchem = 2.0.0 | ||
| aiida-quantumespresso = 3.4.0 | ||
| 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 Apps] | ||
| home = v21.02.0 | ||
| aiidalab-widgets-base = v1.0.0b15 | ||
| quantum-espresso = v20.12.0 | ||
| ``` |
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