update changelog

CHANGELOG.md

@@ -2,107 +2,167 @@
 
 ## Quantum Mobile v20.06.1a1
 
-Alpha 1 (pre-release) of v20.06.1.
+### 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
 
@@ -118,10 +178,11 @@ Alpha 1 (pre-release) of v20.06.1.
 ## 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
 
@@ -135,9 +196,8 @@ Alpha 1 (pre-release) of v20.06.1.
 - 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
@@ -155,8 +215,9 @@ Alpha 1 (pre-release) of v20.06.1.
 ## 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
 
@@ -165,17 +226,17 @@ Alpha 1 (pre-release) of v20.06.1.
 - 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
@@ -214,6 +275,6 @@ Alpha 1 (pre-release) of v20.06.1.
   - 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

@@ -6,7 +6,7 @@ Get Quantum Mobile running on your computer in three simple steps:
     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

requirements.txt

@@ -5,3 +5,5 @@ paramiko
 # for testing
 molecule
 docker
+# for deployment
+python-openstackclient