v23.03.01#
A Virtual Machine for Computational Materials Science
Installation instructions#
Get Quantum Mobile running on your computer in three simple steps:
Download virtual machine image (6.1 GB)
URL: https://drive.google.com/file/d/18QJespYQoty42V4sH9ULmrVmcw6Z0MMu/view?usp=sharing
Filename:
quantum_mobile_23.03.01.ova
MD5 hash:
ab26320a0beb0ab134ea50e6985096e5
Install Virtual Box 6.1.6 or later (see https://www.virtualbox.org)
Import virtual machine image into Virtualbox (16.2 GB) File => Import Appliance
Login credentials: username: max
, password: moritz
.
The default configuration of 2
cores and 1536
MB RAM can be adjusted in the VM settings.
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#
This build:
Upgrades Quantum Mobile to Ubuntu 20.04.4 LTS,
Introduces the mambaforge package management system. See Working with Conda for more details.
Upgrades AiiDA to version
2.2.2
Upgrades Quantum ESPRESSO to version
7.1
.Introduces
aiida-pseudo
, for pseudo-potential installs and management.
Build Process#
OS:
MacOSX
Ansible:
2.10.17
Vagrant:
2.2.9
Virtualbox:
6.1.18r142142
Base VM Image:
bento/ubuntu-20.04
Software Summary#
[Quantum Mobile]
version = 23.03.01
Operating System = Ubuntu 20.04.4 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 = 3.8.2-0ubuntu1.4
postgresql-client = 12+214ubuntu0.1
[Conda 'aiida' environment]
aiida-core = 2.2.2-pyh1a96a4e_1@conda-forge
aiida-core.notebook = 2.2.2-pyh1a96a4e_1@conda-forge
aiida-pseudo = 1.0.0-pyhd8ed1ab_0@conda-forge
aiida-quantumespresso = 4.2.0-pyhd8ed1ab_0@conda-forge
ipykernel = 6.22.0-pyh210e3f2_0@conda-forge
jupyterlab = 3.5.3-pyhd8ed1ab_0@conda-forge
pip = 23.0.1-pyhd8ed1ab_0@conda-forge
python = 3.9.16-h2782a2a_0_cpython@conda-forge
[Conda 'abinit' environment]
abinit = 9.8.3-hd1b6b71_2@conda-forge
libxc = 4.3.4-h86c2bf4_2@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-h86c2bf4_2@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 = 6.1-h005d346_1@conda-forge
libxc = 5.2.3-py311h9e0c992_2@conda-forge
openmpi = 4.1.2-hbfc84c5_0@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 '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 'siesta' environment]
libxc = 5.2.3-py311h9e0c992_2@conda-forge
openmpi = 4.1.2-hbfc84c5_0@conda-forge
siesta = 4.1.5-nompi_hd3d39af_1002@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 'visualise' environment]
cif2cell = 2.0.0a3-pyhd8ed1ab_0@conda-forge
gnuplot = 5.4.5-h142138f_1@conda-forge
jmol = 14.32.10-ha770c72_0@conda-forge
python = 3.9.16-h2782a2a_0_cpython@conda-forge
[Quantum ESPRESSO]
version = 7.1
components = pw.x, cp.x, pp.x, ph.x, neb.x, hp.x, wannier90.x, epw.x, tddfpt.x
[Pseudopotentials]
SSSP/PBE/efficiency/1.1 = /usr/local/share/pseudo_sssp_PBE_efficiency_1.1