diff --git a/CHANGELOG.md b/CHANGELOG.md
index 1da9d8a..4c52a4d 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -1,6 +1,30 @@
# Changelog
-## Quantum Mobile v19.12.0RC1
+## Quantum Mobile v20.03.0
+
+### Improvements
+* 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
+
+### 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
+
+## Quantum Mobile v19.12.0
### Improvements
* first Quantum Mobile release with AiiDA 1.0
@@ -12,7 +36,6 @@
* aiida-quantumespresso v3.0.0a5
* aiida-siesta v1.0.0
* aiida-fleur v1.0.0a0
- * aiida-bigdft v0.1.0a0
* aiidalab v19.11.0a2
* yambo 4.4
* QE 6.5 with EPW and Wannier90
diff --git a/INSTALL.md b/INSTALL.md
index 79564ae..b4ff66b 100644
--- a/INSTALL.md
+++ b/INSTALL.md
@@ -4,8 +4,9 @@ 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}
- MD5 hash: ${vm_image_md5}
- 2. Install Virtual Box 6.0.0 or later
+ Filename: `${fname}`
+ MD5 hash: `${vm_image_md5}`
+ 2. Install Virtual Box 6.1.4 or later
www.virtualbox.org
3. Import virtual machine image into Virtualbox (${vm_vdisk_size})
File => Import Appliance
diff --git a/README.md b/README.md
index fd1ca34..921ec66 100644
--- a/README.md
+++ b/README.md
@@ -15,6 +15,7 @@ mechanical calculations, including
* [Siesta](https://gitlab.com/siesta-project/siesta)
* [CP2K](https://www.cp2k.org)
* [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
[AiiDA](http://www.aiida.net) python framework for automated workflows and
diff --git a/Vagrantfile b/Vagrantfile
index bfc3e2d..33ad44a 100644
--- a/Vagrantfile
+++ b/Vagrantfile
@@ -27,7 +27,7 @@ Vagrant.configure(2) do |config|
# makes mouse/typing more responsive
vb.customize ["modifyvm", :id, "--accelerate3d", "on"]
# see https://github.com/marvel-nccr/quantum-mobile/issues/99
- vb.customize ["modifyvm", :id, "--graphicscontroller", "vboxsvga"]
+ vb.customize ["modifyvm", :id, "--graphicscontroller", "vmsvga"]
vb.customize ["modifyvm", :id, "--clipboard", "bidirectional"]
vb.customize ["modifyvm", :id, "--draganddrop", "bidirectional"]
# turn off remote display (requires Virtualbox Extension pack)
diff --git a/globalconfig.yml b/globalconfig.yml
index bb4edc4..141ead7 100644
--- a/globalconfig.yml
+++ b/globalconfig.yml
@@ -1,7 +1,7 @@
---
# Caution: This file is read by vagrant, ansible and bash
vm_name: "Quantum Mobile"
-vm_version: "19.12.0RC1"
+vm_version: "20.03.0"
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"
diff --git a/hosts b/hosts
index 351d7c0..61ca46b 100644
--- a/hosts
+++ b/hosts
@@ -1,4 +1,6 @@
[vms:vars]
ansible_ssh_common_args= -F vagrant-ssh
+# modify this line to switch to python2
+ansible_python_interpreter=/usr/bin/python3
[vms]
default ansible_user=vagrant
diff --git a/other_stuff/desktop-background/quantum-mobile-bg-v3.svg b/other_stuff/desktop-background/quantum-mobile-bg-v3.svg
new file mode 100644
index 0000000..f466938
--- /dev/null
+++ b/other_stuff/desktop-background/quantum-mobile-bg-v3.svg
@@ -0,0 +1,895 @@
+
+
+
+
diff --git a/other_stuff/logos/quantum-mobile-v3-rotating.svg b/other_stuff/logos/quantum-mobile-v3-rotating.svg
new file mode 100644
index 0000000..a38a819
--- /dev/null
+++ b/other_stuff/logos/quantum-mobile-v3-rotating.svg
@@ -0,0 +1,126 @@
+
+
+
+
\ No newline at end of file
diff --git a/other_stuff/logos/quantum-mobile-v4-text-square.svg b/other_stuff/logos/quantum-mobile-v4-text-square.svg
new file mode 100644
index 0000000..48b5343
--- /dev/null
+++ b/other_stuff/logos/quantum-mobile-v4-text-square.svg
@@ -0,0 +1,910 @@
+
+
+
+
diff --git a/other_stuff/logos/quantum-mobile-v4-text-wide.svg b/other_stuff/logos/quantum-mobile-v4-text-wide.svg
new file mode 100644
index 0000000..098a687
--- /dev/null
+++ b/other_stuff/logos/quantum-mobile-v4-text-wide.svg
@@ -0,0 +1,909 @@
+
+
+
+
diff --git a/other_stuff/logos/quantum-mobile-v4.svg b/other_stuff/logos/quantum-mobile-v4.svg
new file mode 100644
index 0000000..a07ff93
--- /dev/null
+++ b/other_stuff/logos/quantum-mobile-v4.svg
@@ -0,0 +1,795 @@
+
+
+
+
diff --git a/playbook.yml b/playbook.yml
index 5343947..c330b69 100644
--- a/playbook.yml
+++ b/playbook.yml
@@ -89,10 +89,12 @@
#vars:
# cp2k_installation_route: "apt"
# Wannier90 3.0 bundled with QE
- #- role: marvel-nccr.wannier90
- # tags: wannier90
- #- role: marvel-nccr.bigdft
- # tags: bigdft
+ - role: marvel-nccr.wannier90
+ tags: wannier90
+ - role: marvel-nccr.wannier_tools
+ tags: wannier_tools
+ - role: marvel-nccr.bigdft
+ tags: bigdft
- role: marvel-nccr.aiidalab
become: true
become_user: "{{ vm_user }}"
@@ -105,8 +107,13 @@
become: true
become_user: "{{ vm_user }}"
vars:
- aiida_code_folder: "{{ vm_codes_folder }}"
+ aiida_source_folder: "{{ vm_codes_folder }}"
aiida_data_folder: "{{ vm_data_folder }}/aiida"
- aiida_localhost_cpus: "{{ vm_cpus }}"
- aiida_localhost_scheduler: "{{ vm_scheduler }}"
+ aiida_computer_cpus: "{{ vm_cpus }}"
+ aiida_computer_scheduler: "{{ vm_scheduler }}"
aiida_examples_folder: "{{ vm_examples_folder }}"
+ aiida_components:
+ - computers
+ - plugins
+ - pseudopotentials
+ - examples
diff --git a/requirements.yml b/requirements.yml
index 7901052..3a14e7d 100644
--- a/requirements.yml
+++ b/requirements.yml
@@ -8,31 +8,32 @@
- src: marvel-nccr.add_user
version: v0.2.1
- src: marvel-nccr.simulationbase
- version: v1.0.5
+ version: v1.0.6
- src: marvel-nccr.ubuntu_desktop
- version: v1.0.1
-- src: marvel-nccr.quantum_mobile_customizations
version: v1.0.4
+- src: marvel-nccr.quantum_mobile_customizations
+ version: v1.0.6
- src: marvel-nccr.editors
- version: v1.0.1
+ version: v1.0.2
- src: marvel-nccr.slurm
version: v1.0.0
- src: marvel-nccr.quantum_espresso
- version: v1.1.2
+ version: v1.1.3
- src: marvel-nccr.yambo
- version: v1.0.2
+ version: v1.1.0
- src: marvel-nccr.fleur
version: v1.0.2
- src: marvel-nccr.siesta
- version: v1.0.1
+ version: v1.0.4
- src: marvel-nccr.cp2k
- version: v1.0.1
+ version: v1.1.1
+- src: marvel-nccr.bigdft
+ version: v1.0.0
- src: marvel-nccr.wannier90
+ version: v1.1.2
+- src: marvel-nccr.wannier_tools
version: v1.0.0
- src: marvel-nccr.aiida
- version: v1.0.1
-#- src: https://github.com/marvel-nccr/ansible-role-aiida.git
-# version: develop
-# name: marvel-nccr.aiida
+ version: v2.1.6
- src: marvel-nccr.aiidalab
- version: v1.0.1
+ version: v1.1.1
diff --git a/setup_ansible.sh b/setup_ansible.sh
index f798978..ef77d9c 100755
--- a/setup_ansible.sh
+++ b/setup_ansible.sh
@@ -15,6 +15,8 @@ echo "### Use e.g.: ssh -F vagrant-ssh default'"
cat > hosts <