diff --git a/.ansible-lint b/.ansible-lint index 264e00f..b486f27 100644 --- a/.ansible-lint +++ b/.ansible-lint @@ -1,5 +1,6 @@ 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 diff --git a/docs/releases/alphas/16.04.21a.md b/docs/releases/alphas/16.04.21a.md index 46a761d..d1d5915 100644 --- a/docs/releases/alphas/16.04.21a.md +++ b/docs/releases/alphas/16.04.21a.md @@ -31,7 +31,7 @@ Alternatively, this Quantum Mobile is available as a Docker image: + - 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 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 +``` diff --git a/docs/users/troubleshoot.md b/docs/users/troubleshoot.md index d711c65..f130ff0 100644 --- a/docs/users/troubleshoot.md +++ b/docs/users/troubleshoot.md @@ -2,7 +2,7 @@ :::{note} If the following sections to not solve your issue, -please direct further inquiries to the [AiiDA mailinglist](http://www.aiida.net/mailing-list/) +please direct further inquiries to the [Quantum Mobile support channel](https://aiida.discourse.group/c/quantum-mobile/) in the AiiDA Discourse ::: ## VirtualBox installation / start-up diff --git a/resources/Release.md.j2 b/resources/Release.md.j2 index 60a0133..5136e9f 100644 --- a/resources/Release.md.j2 +++ b/resources/Release.md.j2 @@ -31,7 +31,7 @@ Alternatively, this Quantum Mobile is available as a Docker image: