From 9c479d0dadf1189faf7c3935d2b3d7211a684937 Mon Sep 17 00:00:00 2001 From: Chris Sewell Date: Thu, 10 Dec 2020 08:51:51 +0100 Subject: [PATCH] =?UTF-8?q?=F0=9F=9A=80=20RELEASE:=20v20.11.2a?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- docs/releases/both/20.11.2a.md | 139 +++++++++++++++++++++++++++++++++ resources/Release.md.j2 | 14 +++- 2 files changed, 150 insertions(+), 3 deletions(-) create mode 100644 docs/releases/both/20.11.2a.md diff --git a/docs/releases/both/20.11.2a.md b/docs/releases/both/20.11.2a.md new file mode 100644 index 0000000..057cf44 --- /dev/null +++ b/docs/releases/both/20.11.2a.md @@ -0,0 +1,139 @@ +--- +blogpost: true +author: Chris Sewell +date: 2020-12-10 +category: Full +tags: docker,desktop,alpha-release,aiida-core-1.5 +--- + +# v20.11.2a + +:::{warning} +This version is a pre-release. +Although there are no known bugs, it should be used with caution. +::: + +## Installation instructions + +Get Quantum Mobile running on your computer in three simple steps: + + 1. Download virtual machine image (4.4 GB) + - URL: + - Filename: `quantum_mobile_20.11.2a.ova` + - MD5 hash: `76289811639bf20e9de62194ce3bd364` + 2. Install Virtual Box 6.1.6 or later (see ) + 3. Import virtual machine image into Virtualbox (13.2 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. + +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 [AiiDA mailinglist](http://www.aiida.net/mailing-list/) + +## Changelog + +This release follows from `v20.11.0a` to additionally: + +- Upgrade siesta to version `MaX-1.2.0` +- Fix the executable path of the `abinit-0.1.0a0-abinit@localhost` AiiDA code +- Improve the Slurm resource initiation; this service will dynamically configure Slurm with the correct hostname, #CPUs, etc for the launched VM +- Include the new AiiDA Lab deployment + +See the software summary for more information. + +### Build Process + +- OS: `MacOSX` +- Ansible: `2.10.2` +- Vagrant: `2.2.9` +- Virtualbox: `6.1.16r140961` +- Base VM Image: `bento/ubuntu-18.04` + +### Software Summary + +```ini +[MPI libraries] +openmpi = Run using 'mpirun ' +[Plotting Tools] +available tools = xmgrace, gnuplot, xcrysden, jmol +[Atomic Tools] +available tools = cif2cell +[Quantum Mobile] +version = 20.11.2a +Operating System = Ubuntu 18.04.5 LTS +Login credentials = max / moritz +[Quantum ESPRESSO] +version = 6.5 +usage = Quantum ESPRESSO is installed in /usr/local. 'pw.x', 'cp.x', ... have been added to the PATH +[Yambo] +version = 4.5.2 +usage = Yambo is compiled and installed in /usr/local. Simply run 'yambo'. +[fleur] +version = 0.30 MaX4 +usage = fleur is compiled and installed in /usr/local. The folder with executables is added to the path, so simply run 'fleur' +[cp2k] +usage = cp2k binary was downloaded from source forge. simply run 'cp2k.ssmp' +version = 7.1 +[Wannier90] +version = 3.1.0 +usage = Wannier90 is installed in /usr/local. 'wannier90.x', 'postw90.x', ... have been added to the PATH +[bigdft] +version = 4855f2cd +usage = bigdft is compiled and installed in /usr/local. simply run 'bigdft' +[siesta] +version = MaX-1.2.0 +usage = siesta is compiled and installed in /usr/local. Simply run 'siesta' or any of its utilites: + mprop + fat + gnubands + eigfat2plot ... + ... +utility_plstm = Post-processor for LDOS or RHO data for STM imaging +utility_stm = Generator of LDOS data (with opt wf projection) for STM imaging +utility_unfold = Unfolding utility +utility_denchar = Charge density and wave-function plotting +utility_g2c_ng = Converter from native grid to Cube format +utility_macroave = Macroscopic averages processor +utility_mprop = COOP/COHP processor +utility_fat = Fat-bands processor +utility_gnubands = Band-structure plotting +utility_eigfat2plot = Fat-bands plotting +utility_readwfx = Read contents of WFSX files +utility_vibra = Computes phonon frequencies +utility_fcbuild = Pre-processor for force-constant calculation +utility_tbtrans = Transport post-processor +pps = PSML pseudopotentials have been downloaded to: /usr/local/share/siesta +[abinit] +version = 9.2.1 +usage = abinit is compiled and installed in /usr/local. Simply run 'abinit'. +[AiiDA] +version = 1.5.0 +usage = AiiDA is installed in a Python 3.7 venv: ${HOME}/.virtualenvs/aiida. Type 'workon aiida' to get access to the 'verdi' commands. See https://aiidateam.github.io/aiida-registry for plugin information. +computers = localhost has already been set up and configured. List all available computers with 'verdi computer list -a' +SSSP_1.1_efficiency = pseudopotential family SSSP_1.1_efficiency: Standard Solid State Pseudopotentials (efficiency) for the PBE functional homepage: https://materialscloud.org/sssp/ +SSSP_1.1_precision = pseudopotential family SSSP_1.1_precision: Standard Solid State Pseudopotentials (precision) for the PBE functional homepage: https://materialscloud.org/sssp/ +sg15-oncv-1.1 = pseudopotential family sg15-oncv-1.1: SG15 Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials homepage: http://www.quantum-simulation.org/potentials/sg15_oncv/ +[AiiDA Plugins] +aiida-abinit = 0.1.0a0 +aiida-bigdft = 0.2.1a2 +aiida-cp2k = 1.2.0 +aiida-fleur = 1.1.2 +aiida-quantumespresso = 3.2.0 +aiida-siesta = 1.1.0 +aiida-wannier90 = 2.0.1 +aiida-wannier90_workflows = 1.0.1 +aiida-yambo = 1.1.3 +[Jupyter Lab] +usage = Jupyter is installed in a Python 3.7 venv: ${HOME}/.virtualenvs/jupyter. Type 'aiida-jupyterlab' to launch Jupyter Lab, and select the 'python3' kernel. +[AiiDALab] +versions = + aiidalab/aiidalab-home:v20.11.0 + aiidalab/aiidalab-widgets-base:v1.0.0b14 +usage = Type 'aiida-aiidalab' to launch AiiDALab. +``` diff --git a/resources/Release.md.j2 b/resources/Release.md.j2 index 609f8d9..d23eb39 100644 --- a/resources/Release.md.j2 +++ b/resources/Release.md.j2 @@ -1,3 +1,11 @@ +--- +blogpost: true +author: Quantum Mobile +date: 2021-01-01 +category: Full +tags: desktop +--- + # {{ vm_name }} ({{ vm_version }}) {{ vm_description }} @@ -7,9 +15,9 @@ Get Quantum Mobile running on your computer in three simple steps: 1. Download virtual machine image ({{ vm_image_file.stat.size | filesizeformat }}) - - Filename: `{{ image_path | basename }}` - MD5 hash: `{{ vm_image_file.stat.checksum }}` + - URL: + - Filename: `{{ image_path | basename }}` + - MD5 hash: `{{ vm_image_file.stat.checksum }}` 2. Install Virtual Box 6.1.6 or later (see ) 3. Import virtual machine image into Virtualbox ({{ vm_vdisk_file.stat.size | filesizeformat }}) File => Import Appliance