From 7ae923d8aa3dd6d78a61ea1e05bc6fa5fa1db9c6 Mon Sep 17 00:00:00 2001 From: Jusong Yu Date: Fri, 15 Mar 2024 09:43:50 -0500 Subject: [PATCH] Add release 24.04.0 doc (#221) --- docs/releases/versions/24.04.0.md | 125 ++++++++++++++++++++++++++++++ 1 file changed, 125 insertions(+) create mode 100644 docs/releases/versions/24.04.0.md diff --git a/docs/releases/versions/24.04.0.md b/docs/releases/versions/24.04.0.md new file mode 100644 index 0000000..9a9e09e --- /dev/null +++ b/docs/releases/versions/24.04.0.md @@ -0,0 +1,125 @@ +--- +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: + + 1. Download virtual machine image (6.9 GB) + - URL: + - Filename: `quantum_mobile_24.04.0.ova` + - MD5 hash: `db8e4d40a0401b646c02f58182ec1279` + 2. Install Virtual Box 6.1.6 or later (see ) + 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: + +## 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 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 ) +- 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 + +### 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 +```