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| warn_list: # or 'skip_list' to silence them completely | ||
| - '208' # File permissions unset or incorrect | ||
| - '301' # Commands should not change things if nothing needs doing | ||
| - '305' # Use shell only when shell functionality is required | ||
| - '504' # Do not use 'local_action', use 'delegate_to: localhost' | ||
| - '208' # File permissions unset or incorrect | ||
| - '301' # Commands should not change things if nothing needs doing | ||
| - '305' # Use shell only when shell functionality is required | ||
| - '504' # Do not use 'local_action', use 'delegate_to: localhost' | ||
| - syntax-check |
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| --- | ||
| blogpost: true | ||
| author: Quantum Mobile | ||
| date: 2024-03-15 | ||
| category: Full | ||
| tags: desktop,docker | ||
| --- | ||
|
|
||
| # v24.04.0 | ||
|
|
||
| A Virtual Machine for Computational Materials Science | ||
|
|
||
| ## Installation instructions | ||
|
|
||
| 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 | ||
|
|
||
| Login credentials: username: `max`, password: `moritz`. | ||
| The default configuration of `4` cores and `4096` MB RAM can be adjusted in the VM settings. | ||
|
|
||
| Alternatively, this Quantum Mobile is available as a Docker image: <https://hub.docker.com/r/marvelnccr/quantum-mobile> | ||
|
|
||
| ## Contact | ||
|
|
||
| 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). | ||
|
|
||
| Please direct inquiries regarding Quantum Mobile to the [Quantum Mobile support channel](https://aiida.discourse.group/c/quantum-mobile/) in the AiiDA Discourse | ||
|
|
||
| ## Changelog | ||
|
|
||
| - Update Quantum ESPRESSO to v7.2 | ||
| - Update aiida-core to v2.4.3 | ||
| - Update aiida-quantumespresso to v4.4.0 | ||
|
|
||
| ### Build Process | ||
|
|
||
| - OS: `Ubuntu` | ||
| - Ansible: `2.10.17` | ||
| - Vagrant: `2.2.19` | ||
| - Virtualbox: `6.1.38_Ubuntur153438` | ||
| - Base VM Image: `bento/ubuntu-20.04` | ||
|
|
||
| ### Software Summary | ||
|
|
||
| ```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 | ||
| ``` |
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