🚀 RELEASE: v20.11.2a

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: <https://bit.ly/340JDel>
+    - Filename: `quantum_mobile_20.11.2a.ova`
+    - MD5 hash: `76289811639bf20e9de62194ce3bd364`
+ 2. Install Virtual Box 6.1.6 or later (see <https://www.virtualbox.org>)
+ 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: <https://hub.docker.com/r/marvelnccr/quantum-mobile>
+
+## 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 <NUMPROCS> <EXECNAME>'
+[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.
+```

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 }})
-    <https://object.cscs.ch/v1/AUTH_b1d80408b3d340db9f03d373bbde5c1e/marvel-vms/{{ image_path | basename }}>
-    Filename: `{{ image_path | basename }}`
-    MD5 hash: `{{ vm_image_file.stat.checksum }}`
+    - URL: <https://object.cscs.ch/v1/AUTH_b1d80408b3d340db9f03d373bbde5c1e/marvel-vms/{{ image_path | basename }}>
+    - Filename: `{{ image_path | basename }}`
+    - MD5 hash: `{{ vm_image_file.stat.checksum }}`
  2. Install Virtual Box 6.1.6 or later (see <https://www.virtualbox.org>)
  3. Import virtual machine image into Virtualbox ({{ vm_vdisk_file.stat.size | filesizeformat }})
     File => Import Appliance