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--- | ||
blogpost: true | ||
author: Quantum Mobile | ||
date: 2024-03-15 | ||
category: Full | ||
tags: desktop,docker | ||
--- | ||
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# v24.04.0 | ||
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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 (6.9 GB) | ||
- URL: <https://object.cscs.ch/v1/AUTH_b1d80408b3d340db9f03d373bbde5c1e/marvel-vms/quantum_mobile_24.04.0.ova> | ||
- Filename: `quantum_mobile_24.04.0.ova` | ||
- MD5 hash: `db8e4d40a0401b646c02f58182ec1279` | ||
2. Install Virtual Box 6.1.6 or later (see <https://www.virtualbox.org>) | ||
3. Import virtual machine image into Virtualbox (17.3 GB) | ||
File => Import Appliance | ||
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Login credentials: username: `max`, password: `moritz`. | ||
The default configuration of `4` cores and `4096` 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 [Quantum Mobile support channel](https://aiida.discourse.group/c/quantum-mobile/) in the AiiDA Discourse | ||
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## Changelog | ||
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- Update build tool to VirtualBox version 7 (https://www.virtualbox.org/wiki/Changelog-7.0) | ||
- Install quantum-espresso via Conda (rather than direct compilation) | ||
- Add more AiiDA plugins/codes, compatible with aiida-core v2 (see <https://github.com/marvel-nccr/quantum-mobile/issues/211>) | ||
- Add `verdi code test` run, after code creation, to test it is working correctly | ||
- Add `aiida-examples` scripts folder, these run a basic calculation example (with MPI), and test it completes correctly | ||
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### Build Process | ||
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- OS: `Ubuntu` | ||
- Ansible: `2.10.17` | ||
- Vagrant: `2.2.19` | ||
- Virtualbox: `6.1.38_Ubuntur153438` | ||
- Base VM Image: `bento/ubuntu-20.04` | ||
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### Software Summary | ||
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```ini | ||
[Quantum Mobile] | ||
version = 24.04.0 | ||
Operating System = Ubuntu 20.04.6 LTS | ||
Login credentials = max / moritz | ||
[Apt packages] | ||
grace = 1:5.1.25-7build1 | ||
xcrysden = 1.6.2-3build1 | ||
default-jre = 2:1.11-72 | ||
rabbitmq-server = 3.8.2-0ubuntu1.5 | ||
postgresql-client = 12+214ubuntu0.1 | ||
[Conda 'abinit' environment] | ||
abinit = 9.8.3-hd1b6b71_2@conda-forge | ||
libxc = 4.3.4-hd8f1df9_4@conda-forge | ||
mpich = 4.0.3-h846660c_100@conda-forge | ||
[Conda 'bigdft' environment] | ||
bigdft-suite = 1.9.3-mpi_mpich_py311h71b1498_0@conda-forge | ||
libxc = 4.3.4-hd8f1df9_4@conda-forge | ||
mpich = 4.0.3-h846660c_100@conda-forge | ||
[Conda 'cp2k' environment] | ||
cp2k = 9.1.0-py39_openmpi_0@conda-forge | ||
libxc = 5.2.3-py311h9e0c992_2@conda-forge | ||
openmpi = 4.1.2-hbfc84c5_0@conda-forge | ||
[Conda 'fleur' environment] | ||
fleur = 6.2-h74d81b2_3@conda-forge | ||
libxc = 5.2.3-py311h9e0c992_2@conda-forge | ||
openmpi = 4.1.2-hbfc84c5_0@conda-forge | ||
[Conda 'nwchem' environment] | ||
libxc = 5.2.3-py39hea1df8f_2@conda-forge | ||
nwchem = 7.0.2-py39hea0d9f8_3@conda-forge | ||
openmpi = 4.1.2-hbfc84c5_0@conda-forge | ||
[Conda 'qespresso' environment] | ||
libxc = 5.2.3-py311h9e0c992_2@conda-forge | ||
openmpi = 4.1.6-hc5af2df_101@conda-forge | ||
qe = 7.2-h413f70d_3@conda-forge | ||
[Conda 'siesta' environment] | ||
libxc = 5.2.3-py311h9e0c992_2@conda-forge | ||
openmpi = 4.1.2-hbfc84c5_0@conda-forge | ||
siesta = 4.1.5-mpi_openmpi_hfab99a0_2@conda-forge | ||
[Conda 'yambo' environment] | ||
libxc = 5.2.3-py311h9e0c992_2@conda-forge | ||
openmpi = 4.1.2-hbfc84c5_0@conda-forge | ||
yambo = 5.0.4-h6b7a505_1@conda-forge | ||
[Conda 'wannier90' environment] | ||
libxc = 5.2.3-py311h9e0c992_2@conda-forge | ||
openmpi = 4.1.2-hbfc84c5_0@conda-forge | ||
wannier90 = 3.1.0-hb97063f_2@conda-forge | ||
[Conda 'visualise' environment] | ||
cif2cell = 2.1.0-pyhd8ed1ab_0@conda-forge | ||
gnuplot = 5.4.8-h142138f_0@conda-forge | ||
jmol = 14.32.10-ha770c72_0@conda-forge | ||
python = 3.9.18-h0755675_1_cpython@conda-forge | ||
[Conda 'aiida' environment] | ||
aiida-abinit = 0.4.0-pyhd8ed1ab_0@conda-forge | ||
aiida-core = 2.4.3-pyhca7485f_0@conda-forge | ||
aiida-core.notebook = 2.4.3-pyhca7485f_0@conda-forge | ||
aiida-cp2k = 2.0.0-pyhd8ed1ab_1@conda-forge | ||
aiida-nwchem = 2.1.0-pyhd8ed1ab_0@conda-forge | ||
aiida-pseudo = 1.4.0-pyhd8ed1ab_0@conda-forge | ||
aiida-quantumespresso = 4.4.0-pyhd8ed1ab_0@conda-forge | ||
aiida-siesta = 2.0.0-pyhd8ed1ab_0@conda-forge | ||
ipykernel = 6.29.3-pyhd33586a_0@conda-forge | ||
jupyterlab = 3.5.3-pyhd8ed1ab_0@conda-forge | ||
jupyterlab-spellchecker = 0.7.3-pyhd8ed1ab_0@conda-forge | ||
jupyterlab-tour = 4.0.1-pyhd8ed1ab_0@conda-forge | ||
mamba_gator = 5.2.1-pyhd8ed1ab_0@conda-forge | ||
pip = 24.0-pyhd8ed1ab_0@conda-forge | ||
python = 3.9.18-h0755675_1_cpython@conda-forge | ||
[Pseudopotentials] | ||
SSSP/PBE/efficiency/1.1 = /usr/local/share/pseudo_sssp_PBE_efficiency_1.1 | ||
DOJO/PBE/FR/standard/0.4/psml = /usr/local/share/pseudo_dojo_PBE_FR_standard_0.4_psml | ||
``` |