Merge updates for 20.06.1 release (#123)

CHANGELOG.md

@@ -1,104 +1,168 @@
 # Changelog
 
+## Quantum Mobile v20.06.1a1
+
+### Improvements
+
+- First official Quantum Mobile release with AiiDA 1.3.0
+
+### Software summary
+
+- OS: Ubuntu 18.04.4 LTS, VirtualBox 6.1.10
+- tools: atomistic (xcrysden, jmol, cif2cell, ase, pymatgen, seekpath, spglib, pycifrw), visualization (grace, gnuplot, matplotlib, bokeh, jupyter), simulation environment (slurm, OpenMPI, FFT/BLAS/LAPACK, gcc, gfortran, singularity)
+- aiida-core                      1.3.0
+  - aiida-bands-inspect             0.4.0
+  - aiida-codtools                  2.1.0
+  - aiida-cp2k                      1.1.0
+  - aiida-ddec                      1.0.0a1
+  - aiida-diff                      1.2.0
+  - aiida-fleur                     1.1.0
+  - aiida-lsmo                      1.0.0b2
+  - aiida-optimize                  0.3.1
+  - aiida-qeq                       1.0.0a1
+  - aiida-quantumespresso           3.0.0
+  - aiida-raspa                     1.1.1
+  - aiida-siesta                    1.0.1
+  - aiida-tbmodels                  0.4.0rc1
+  - aiida-tools                     0.3.3
+  - aiida-vasp                      0.2.4
+  - aiida-wannier90                 2.0.1
+  - aiida-wannier90-workflows       1.0.1
+  - aiida-yambo                     1.1.1
+  - aiida-zeopp                     1.1.1
+  - aiidalab                        20.7.0b2
+- simulation codes:
+  - Yambo     4.5.1
+  - fleur     0.30 MaX4
+  - siesta    v4.1-rc1
+  - cp2k      7.1
+  - Wannier90 3.1.0
+- pseudopotentials
+  - SSSP (PBE) accuracy v1.1
+  - SSSP (PBE) precision v1.1
+  - SG15 ONCV v1.1
+
+### Build process
+
+- ansible 2.9.10
+- Vagrant v2.2.9
+  - vbguest v0.24.0
+  - bento/ubuntu-18.04 v202005.21.0
+- Virtualbox v6.1.10
+
+### Known Issues
+
+BigDFT is not installed, since a fix is outstanding for <https://github.com/marvel-nccr/ansible-role-bigdft/issues/8>.
+
 ## Quantum Mobile v20.03.0
 
 ### Improvements
-* add WannierTools
-* add bigdft 1.9.0
-* add aiida-bigdft v0.1.0a0
+
+- add WannierTools
+- add bigdft 1.9.0
+- add aiida-bigdft v0.1.0a0
 
 ### Build process
-* ansible 2.9.5
-* Vagrant v2.2.7
-  * vbguest v0.23.0
-  * bento/ubuntu-18.04 v202002.04.0
-* Virtualbox v6.1.4
+
+- ansible 2.9.5
+- Vagrant v2.2.7
+  - vbguest v0.23.0
+  - bento/ubuntu-18.04 v202002.04.0
+- Virtualbox v6.1.4
 
 ### Software updates
-* yambo 4.5.1
-* siesta 4.1-rc1
-* cp2k 7.1
-* wannier90 3.1
-* aiida v1.1.0
-  * aiida-yambo 1.0
-  * aiidalab v20.2.0b2
-  * aiida-wannier90 v2.0.0
+
+- yambo 4.5.1
+- siesta 4.1-rc1
+- cp2k 7.1
+- wannier90 3.1
+- aiida v1.1.0
+  - aiida-yambo 1.0
+  - aiidalab v20.2.0b2
+  - aiida-wannier90 v2.0.0
 
 ## Quantum Mobile v19.12.0
 
 ### Improvements
-* first Quantum Mobile release with AiiDA 1.0
+
+- first Quantum Mobile release with AiiDA 1.0
 
 ### Software updates
-* Ubuntu 18.04.3 LTS
-* aiida-core v1.0.1
-  * aiida-cp2k v1.0.0b4
-  * aiida-quantumespresso v3.0.0a5
-  * aiida-siesta v1.0.0
-  * aiida-fleur v1.0.0a0
-* aiidalab v19.11.0a2
-* yambo 4.4
-* QE 6.5 with EPW and Wannier90
-* fleur 0.30 MaxR4
+
+- Ubuntu 18.04.3 LTS
+- aiida-core v1.0.1
+  - aiida-cp2k v1.0.0b4
+  - aiida-quantumespresso v3.0.0a5
+  - aiida-siesta v1.0.0
+  - aiida-fleur v1.0.0a0
+- aiidalab v19.11.0a2
+- yambo 4.4
+- QE 6.5 with EPW and Wannier90
+- fleur 0.30 MaxR4
 
 ## Quantum Mobile v19.09.0
 
 ### Improvements
-* first official Quantum Mobile release with AiiDA 1.0
-* python environment switched from 2.7 to 3.6
+
+- first official Quantum Mobile release with AiiDA 1.0
+- python environment switched from 2.7 to 3.6
 
 ### Software updates
-* aiida-core v1.0.0b6
-  * aiida-quantumespresso v3.0.0a4
-* aiidalab v19.08.0a1
+- aiida-core v1.0.0b6
+  - aiida-quantumespresso v3.0.0a4
+- aiidalab v19.08.0a1
 
 ## Quantum Mobile v19.07.0
 
 ### Improvements
-* now installing fixed versions of ansible roles for improved reproducibility
+- now installing fixed versions of ansible roles for improved reproducibility
   and tracking of changes between Quantum Mobile releases
-* now installing codes system-wide for better reuse in servers 
-  + following ansible conventions
+- now installing codes system-wide for better reuse in servers 
+  - following ansible conventions
 
 ### Software updates
-* aiidalab v19.05.3
+- aiidalab v19.05.3
 
 ### Build process
-* ansible 2.7.10
-* Vagrant v2.2.5
-  * vbguest v0.19.0
-  * bento/ubuntu-18.04 v201906.18.0
-* Virtualbox v6.0.10
+- ansible 2.7.10
+- Vagrant v2.2.5
+  - vbguest v0.19.0
+  - bento/ubuntu-18.04 v201906.18.0
+- Virtualbox v6.0.10
 
 ## Quantum Mobile v19.03.0
 
 ### Improvements
-* add link to FAQ on desktop
-* switch from torque to slurm scheduler
+
+- add link to FAQ on desktop
+- switch from torque to slurm scheduler
 
 ### Software updates
-* Ubuntu 18.04 LTS
-* Quantum Espresso v6.3
-* cp2k v6.1
-* yambo v4.3.2
-* fleur 0.27 MaXR3
-* siesta v4.0.2
-* aiida-core v0.12.3
-* aiidalab v19.03.0
+
+- Ubuntu 18.04 LTS
+- Quantum Espresso v6.3
+- cp2k v6.1
+- yambo v4.3.2
+- fleur 0.27 MaXR3
+- siesta v4.0.2
+- aiida-core v0.12.3
+- aiidalab v19.03.0
 
 ### Build process
-* ansible 2.7.5
-* Vagrant v2.2.4
-  * vbguest v0.17.1
-  * bento/ubuntu-18.04 v201812.27.0
-* Virtualbox v6.0.4
+
+- ansible 2.7.5
+- Vagrant v2.2.4
+  - vbguest v0.17.1
+  - bento/ubuntu-18.04 v201812.27.0
+- Virtualbox v6.0.4
 
 
 ## Quantum Mobile v18.06.0
 
 ### Software updates
-* aiida-core v0.12.0
-* aiida-quantumespresso v2.0.1
+
+- aiida-core v0.12.0
+- aiida-quantumespresso v2.0.1
 
 ### Improvements
 
@@ -114,10 +178,11 @@
 ## Quantum Mobile v18.04.0
 
 ### Software updates
-* aiida-core v0.11.4
-* aiida-quantumespresso v2.0.0
-* aiida-cp2k v0.9.0
-* aiida-yambo v0.2.5
+
+- aiida-core v0.11.4
+- aiida-quantumespresso v2.0.0
+- aiida-cp2k v0.9.0
+- aiida-yambo v0.2.5
 
 ### Improvements
 
@@ -131,9 +196,8 @@
 - Add variables that can be used to turn on/off features for
   increased flexibility (e.g. to install Quantum Mobile as a
   server):
-
-     * 'headless': if true, avoids GUI-related setup
-     * 'release_notes': if false, does not add release notes
+  - 'headless': if true, avoids GUI-related setup
+  - 'release_notes': if false, does not add release notes
 - Running the ansible roles on a different host is now as easy as
   `ansible-playbook playbook.yml -i inventory_file`
 - Adjustments for ansible 2.5
@@ -151,8 +215,9 @@
 ## Quantum Mobile v18.02.2
 
 ### Software updates
-* aiida-core v0.11.0
-* aiida-siesta v0.11.5
+
+- aiida-core v0.11.0
+- aiida-siesta v0.11.5
 
 ## Quantum Mobile v18.02.0
 
@@ -161,17 +226,17 @@
 - Add jupyter apps (just like on [aiidalab.materialslcoud.org](aiidalab.materialscloud.org))
 
 ### Software updates
-* aiida-yambo v0.2.4
-* aiida-siesta v0.9.8
-* QE 6.2.1
-* SSSP (PBE) accuracy 1.0
-* SSSP (PBE) efficiency 1.0
+
+- aiida-yambo v0.2.4
+- aiida-siesta v0.9.8
+- QE 6.2.1
+- SSSP (PBE) accuracy 1.0
+- SSSP (PBE) efficiency 1.0
 
 ## Build process
 
 - VM image built using Virtualbox 5.2.6 + Guest Additions 5.2.7
 
-
 ## Quantum Mobile v17.12.0
 
 ### Improvements
@@ -210,6 +275,6 @@
   - aiida-quantumespresso v1.0.1
   - aiida-siesta v0.9.7.1
   - aiida-cp2k v0.2.2
-- pseudopotentials: 
+- pseudopotentials:
   - sssp-pbe-accuracy v0.7
   - sg15-oncv-1.1

INSTALL.md

@@ -1,20 +1,29 @@
-# Installation instructions
+## Installation instructions
 
 Get Quantum Mobile running on your computer in three simple steps:
 
  1. Download virtual machine image (${vm_image_size})
     https://object.cscs.ch/v1/AUTH_b1d80408b3d340db9f03d373bbde5c1e/marvel-vms/${fname}
     Filename: `${fname}`
     MD5 hash: `${vm_image_md5}`
- 2. Install Virtual Box 6.1.4 or later
+ 2. Install Virtual Box 6.1.6 or later
     www.virtualbox.org
  3. Import virtual machine image into Virtualbox (${vm_vdisk_size})
     File => Import Appliance
 
 Note: username: `${vm_user}`, password: `${vm_password}`
-In case of issues, see the [FAQ](https://github.com/marvel-nccr/quantum-mobile/wiki/Frequently-Asked-Questions).
 
 
 ## 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
+
+### Bug fixes
+### Improvements
+### Software updates
+
+## Version Summary

README.md

@@ -1,6 +1,6 @@
 [![Build Status](https://travis-ci.org/marvel-nccr/quantum-mobile.svg?branch=master)](https://travis-ci.org/marvel-nccr/quantum-mobile)
 
-# Quantum Mobile
+# Quantum Mobile Desktop Edition
 
 ## What is Quantum Mobile
 
@@ -17,33 +17,27 @@ mechanical calculations, including
  * [Wannier90](http://www.wannier.org)
  * [BigDFT](http://www.bigdft.org)
 
-all of which are set up and ready to be used through on their own or through the
+all of which are set up and ready to be used on their own or through the
 [AiiDA](http://www.aiida.net) python framework for automated workflows and
 provenance tracking.
 
-You can run Quantum Mobile on your Windows, MacOS or Linux computer using the
-[VirtualBox](http://virtualbox.org/) software.
-You can also
-[install Quantum Mobile on virtual machines using cloud services](https://github.com/materialscloud-org/ansible-playbook-workhorse)
-like Amazon Web Services or OpenStack.
+Quantum Mobile is available in two editions:
 
-![Demo](https://image.ibb.co/n50SdT/quantum_mobile.gif "A brief impression of the Quantum Mobile interface.")
+  * *Quantum Mobile Desktop Edition* [**(download)**](https://github.com/marvel-nccr/quantum-mobile/releases) comes with the familiar Ubuntu Desktop and runs on your Windows, MacOS or Linux computer using the [VirtualBox](http://virtualbox.org/) software.
+    The Desktop Edition is tailored to provide students with a familiar working environment.
 
-## Download the VM
+  * *Quantum Mobile Cloud Edition* [**(download)**](https://github.com/marvel-nccr/quantum-mobile-cloud-edition/releases) is intended for use on servers using cloud services like Amazon Web Services. Google Cloud, or OpenStack.
+    The Cloud Edition targets advanced users who are familiar with the command line & SSH and prefer to run calculations on a remote server.
 
-Please see [releases](https://github.com/marvel-nccr/quantum-mobile/releases)
-for the latest VM image and installation instructions.
+![Demo](https://image.ibb.co/n50SdT/quantum_mobile.gif "A brief impression of the Quantum Mobile interface.")
 
-For issues encountered during installation of the VM, see the
-[FAQ](https://github.com/marvel-nccr/quantum-mobile/wiki/Frequently-Asked-Questions).
 
 ## Build it from scratch
 
-You would like to add/remove some components of the VM
-and produce your own modified VM image?
+You would like to add/remove some components of Quantum Mobile and produce your own customised image?
 
-This git repository contains all the vagrant and ansible scripts required to
-set up the VM from scratch (note: [plan >1h](other_stuff/timings.txt) for
+This git repository contains the vagrant and ansible scripts required to
+set up the virtual machine from scratch (note: [plan >1h](other_stuff/timings.txt) for
 this).
 
 ### Prerequisites
@@ -65,7 +59,8 @@ vagrant plugin install vagrant-vbguest  # optional, improves interface
 vagrant up  # build vm from scratch (takes some tens of minutes)
 ```
 
-Note: Due to a bug in the vbguest vagrant plugin, there are some additional steps #60
+Note: If you get an error during the installation of the VirtualBox Guest Additions, you may need to perform additional
+steps (see [issue #60](https://github.com/marvel-nccr/quantum-mobile/issues/60)).
 
 ### Create image
 ```