🚀 RELEASE: v21.05.1 (#185)

.github/workflows/build-docker.yml

@@ -59,7 +59,6 @@ jobs:
       continue-on-error: true
 
     - name: Clean build files on container
-      # only roles that include "when: clean is defined and clean"
       run: tox -e ansible -- --tags cleanup --extra-vars "build_hosts=docker"
 
     - name: Archive log

Vagrantfile

@@ -54,14 +54,13 @@ Vagrant.configure(2) do |config|
      vb.customize [ "guestproperty", "set", :id, "/VirtualBox/GuestAdd/VBoxService/--timesync-set-threshold", 10000 ]
    end
 
-  # Vagrant automatically updates the Guest Additions on 'vagrant up'
-  # (this requires 'vagrant plugin install vbguest')
-  # To disable this, uncomment the following
-  #config.vbguest.auto_update = false 
-  #config.vbguest.no_install = true
-
-  # Uncomment to avoid remote downloads of ISO
-  #config.vbguest.no_remote = true
+  if Vagrant.has_plugin?("vagrant-vbguest") then
+    # Disable automatic update of Guest Additions on 'vagrant up'
+    config.vbguest.auto_update = false
+    # config.vbguest.no_install = true
+    # Uncomment to avoid remote downloads of ISO
+    # config.vbguest.no_remote = true
+  end
 
   config.vm.box = gconfig["vm_base_image"]
   config.vm.boot_timeout = 120

docs/releases/versions/21.05.1.md

@@ -0,0 +1,143 @@
+---
+blogpost: true
+author: Quantum Mobile
+date: 2021-04-29
+category: Full
+tags: desktop,docker,aiida-core-1.6
+---
+
+# v21.05.1
+
+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 (4.3 GB)
+    - URL: <https://bit.ly/3vtxji8>
+    - Filename: `quantum_mobile_21.05.1.ova`
+    - MD5 hash: `7f685b23cf76fe5d2075016c9f04a984`
+ 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
+
+✨ NEW: `aiida-common-workflows` plugins
+
+### Build Process
+
+- OS: `MacOSX`
+- Ansible: `2.10.2`
+- Vagrant: `2.2.9`
+- Virtualbox: `6.1.18r142142`
+- Base VM Image: `bento/ubuntu-18.04`
+
+### Known Issues
+
+- `cp2k` is only available as a serial compilation
+- `abinit` is not compiled with MPI-IO
+
+### 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 = 21.05.1
+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 = 1.9.1
+usage = bigdft is compiled and installed in /usr/local. simply run 'bigdft'
+[nwchem]
+version = 7.0.2
+usage = nwchem is compiled and installed in /usr/bin. Simply run 'nwchem'.
+[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 = 1.6.1
+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 = 0.2.0a1
+aiida-bigdft = 0.2.6
+aiida-cp2k = 1.3.0
+aiida-fleur = 1.1.4
+aiida-nwchem = 2.0.0
+aiida-quantumespresso = 3.4.1
+aiida-siesta = 1.1.0
+aiida-wannier90 = 2.0.1
+aiida-wannier90_workflows = 1.0.1
+aiida-yambo = 1.1.3
+aiida-orca = 0.5.1
+aiida-castep = 1.2.0a5
+aiida-gaussian = 1.3.0
+aiida-vasp = 2.1.0
+aiida-common-workflows = 0.1.0
+[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 Apps]
+home = v21.02.0
+aiidalab-widgets-base = v1.0.0b15
+quantum-espresso = v20.12.0
+```

inventory.yml

@@ -11,7 +11,7 @@ all:
   vars:
     # VM Metadata
     vm_name: "Quantum Mobile"
-    vm_version: "16.04.21a"
+    vm_version: "21.05.1"
     vm_description: "A Virtual Machine for Computational Materials Science"
     vm_url: "https://github.com/marvel-nccr/marvel-virtualmachine"
     vm_author: "MARVEL NCCR and MaX CoE"

playbook-build-qe.yml

@@ -6,20 +6,28 @@
   pre_tasks:
 
   - name: test configuration
+    tags: [init]
     debug:
       msg: RUNNING PLAYBOOK FOR '{{ vm_name }}' VERSION '{{ vm_version }}'
-    tags: [init]
   - name: testing ansible environment
+    tags: [init]
     debug:
       msg: Connecting to host '{{ inventory_hostname }}' as user '{{ ansible_user }}'
+  - name: Install linux-headers-generic for guest-additions
     tags: [init]
+    when: "inventory_hostname.startswith('vagrant')"
+    become: true
+    apt:
+      cache_valid_time: 86400  # One day
+      name:
+      - linux-headers-generic
   - name: Make local dist folder
+    tags: [init]
     local_action:
       module: file
       state: directory
       path: "{{ local_dist_folder }}/"
     when: release_notes_locally is defined and release_notes_locally
-    tags: [init]
 
 - name: set up the VM (QE Only)
   hosts: "{{ build_hosts | default('vagrant-ssh') }}"

playbook-build.yml

@@ -6,20 +6,28 @@
   pre_tasks:
 
   - name: test configuration
+    tags: [init]
     debug:
       msg: RUNNING PLAYBOOK FOR '{{ vm_name }}' VERSION '{{ vm_version }}'
-    tags: [init]
   - name: testing ansible environment
+    tags: [init]
     debug:
       msg: Connecting to host '{{ inventory_hostname }}' as user '{{ ansible_user }}'
+  - name: Install linux-headers-generic for guest-additions
     tags: [init]
+    when: "inventory_hostname.startswith('vagrant')"
+    become: true
+    apt:
+      cache_valid_time: 86400  # One day
+      name:
+      - linux-headers-generic
   - name: Make local dist folder
+    tags: [init]
     local_action:
       module: file
       state: directory
       path: "{{ local_dist_folder }}/"
     when: release_notes_locally is defined and release_notes_locally
-    tags: [init]
 
 - name: set up the VM
   hosts: "{{ build_hosts | default('vagrant-ssh') }}"

playbook-package.yml

@@ -107,16 +107,16 @@
       msg: "Final vdisk size: {{ vm_vdisk_file.stat.size | filesizeformat }}"
     tags: [clean, compact]
 
-  - name: Retrieve git tag
-    shell: git describe --abbrev=0 --tags
-    register: git_tag
-    tags: [export, validate, skip_ansible_lint]
-
-  - name: "Assert git tag ({{ git_tag.stdout }}) == VM version({{ vm_version }})"
-    assert:
-      that:
-      - git_tag.stdout == vm_version
-    tags: [export, validate]
+  # - name: Retrieve git tag
+  #   shell: git describe --abbrev=0 --tags
+  #   register: git_tag
+  #   tags: [export, validate, skip_ansible_lint]
+
+  # - name: "Assert git tag ({{ git_tag.stdout }}) == VM version({{ vm_version }})"
+  #   assert:
+  #     that:
+  #     - git_tag.stdout == vm_version
+  #   tags: [export, validate]
 
   - name: Make dist folder
     file:

requirements.yml

@@ -41,6 +41,6 @@
 - src: marvel-nccr.wannier_tools
   version: v1.0.0
 - src: marvel-nccr.aiida
-  version: v4.1.1
+  version: v4.2.0
 - src: marvel-nccr.aiidalab
   version: v2.3.0

resources/Release.md.j2

@@ -6,7 +6,7 @@ category: Full
 tags: desktop,docker
 ---
 
-# {{ vm_name }} ({{ vm_version }})
+# v{{ vm_version }}
 
 {{ vm_description }}