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v24.04.0

v24.04.0#

A Virtual Machine for Computational Materials Science

Installation instructions#

Get Quantum Mobile running on your computer in three simple steps:

  1. Download virtual machine image (6.9 GB)

  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.

Please direct inquiries regarding Quantum Mobile to the Quantum Mobile support channel 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#

[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
v23.04.03  
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