Merge pull request #100 from marvel-nccr/develop

merge release 19.09

.gitignore

@@ -14,3 +14,4 @@ other_stuff/*/*.png
 
 # roles & dependencies
 roles/marvel-nccr*
+roles/gantsign*

CHANGELOG.md

@@ -1,5 +1,34 @@
 # Changelog
 
+## Quantum Mobile v19.09.0
+
+### Improvements
+* 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
+
+## Quantum Mobile v19.07.0
+
+### Improvements
+* 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
+
+### Software updates
+* 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
+
 ## Quantum Mobile v19.03.0
 
 ### Improvements

Vagrantfile

@@ -26,6 +26,8 @@ Vagrant.configure(2) do |config|
      vb.customize ["modifyvm", :id, "--vram", gconfig['vm_vram']]
      # 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, "--clipboard", "bidirectional"]
      vb.customize ["modifyvm", :id, "--draganddrop", "bidirectional"]
      # turn off remote display (requires Virtualbox Extension pack)
@@ -51,7 +53,7 @@ Vagrant.configure(2) do |config|
   #config.vm.box = "bento/ubuntu-16.04"
   #config.vm.box_version = "201803.24.0"
   config.vm.box = "bento/ubuntu-18.04"
-  config.vm.box_version = "201812.27.0"
+  config.vm.box_version = "201906.18.0"
   #config.vm.box = "ubuntu/xenial64"
   config.vm.boot_timeout = 60
 
@@ -74,7 +76,7 @@ Vagrant.configure(2) do |config|
     ansible.verbose = "v"
     ansible.playbook = "playbook.yml"
     ansible.extra_vars = {
-       ansible_python_interpreter: "/usr/bin/python2.7",
+       ansible_python_interpreter: "/usr/bin/python3",
     }
     ansible.raw_arguments = Shellwords.shellsplit(ENV['ANSIBLE_ARGS']) if ENV['ANSIBLE_ARGS']
   end

globalconfig.yml

@@ -1,7 +1,7 @@
 ---
 # Caution: This file is read by vagrant, ansible and bash
-vm_version: "19.03.0"
 vm_name: "Quantum Mobile"
+vm_version: "19.09.0"
 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"
@@ -20,4 +20,4 @@ vm_codes_folder: "${HOME}/codes"
 vm_examples_folder: "${HOME}/examples"
 vm_headless: False
 vm_browser: chromium-browser # 'chromium-browser' or 'firefox'
-vm_scheduler: slurm # 'slurm' or 'torque'
+vm_scheduler: slurm # 'slurm' or 'direct'

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

other_stuff/reconnect_vagrant.txt

@@ -1,4 +1,6 @@
-In order to connect vagrant to a new VM in Virtualbox:
+In order to connect vagrant to a new VM in Virtualbox, use ./reconnect_vagrant.sh
+
+### Old instructions
 
 1. Get uuid of machine from: vboxmanage list vms
 2. echo "<the-uuid>" > .vagrant/machines/default/virtualbox/id
@@ -10,7 +12,7 @@ folder which contains, amongst other things, the private key.
 
 3. cp ~/.vagrant.d/insecure_private_key .vagrant/machines/default/virtualbox/
 4. Generate the corresponding public key
-   ssh-keygen -y -f  ~/.vagrant.d/insecure_private_key
+   ssh-keygen -y -f  ~/.vagrant.d/private_key
 5. Use the Virtualbox GUI to paste the public key inside the VM:
    mkdir -p ~/.ssh
    vim ~/.ssh/authorized_keys

playbook.yml

@@ -1,11 +1,5 @@
 ---
 - name: Install ansible prerequisites
-  hosts: default
-  gather_facts: no
-  roles:
-    - marvel-nccr.ansible_prerequisites
-
-- name: Add vm user
   hosts: default
   gather_facts: no
   pre_tasks:
@@ -20,38 +14,35 @@
       debug:
         msg: Connecting to host '{{ inventory_hostname }}' as user '{{ ansible_user }}'
   roles:
-    - name: add user {{ vm_user }} with key
-      role: marvel-nccr.add_user
-      vars:
-        add_user_name: "{{ vm_user }}"
-        add_user_password: "{{ vm_password }}"
-        add_user_sudo: True
-
-# Note: it is important to pass variables to roles using the 'vars' dictionary.
+    - role: marvel-nccr.ansible_prerequisites
+
+# Note: Pass variables to roles using the 'vars' dictionary!
 # If variables are passed on the same indentation level as the role, the variable is
 # set correctly inside the role, but following roles will read the *default*
 # value of the variable (as defined inside the role).
 - name: set up the VM
   hosts: default
-  become: True
-  become_user: "{{ vm_user }}"
-  pre_tasks:
-    - name: import global variables
-      tags: always
-      include_vars:
-        file: globalconfig.yml
   vars:
     - release_notes: True
+    - release_notes_vm_user: "{{ vm_user }}"
     - run_tests: False
     - clean: False
     - root_user: root
     - cloud_platform: virtualbox
   roles: 
+    - name: add user {{ vm_user }} with key
+      role: marvel-nccr.add_user
+      vars:
+        add_user_name: "{{ vm_user }}"
+        add_user_password: "{{ vm_password }}"
+        add_user_groups:
+          - "{{ vm_user }}"
+          - sudo
+        add_user_passwordless_sudo: true
     - role: marvel-nccr.simulationbase
       tags: simulationbase
       vars:
         simulationbase_vm_user: "{{ vm_user }}"
-        simulationbase_vm_user_public_key: "{{ lookup('file', './keys/aiida_tutorial_aiidaaccount.pub') }}"
         simulationbase_hostname: "{{ vm_hostname }}"
         simulationbase_codes_folder: "{{ vm_codes_folder }}"
     - role: marvel-nccr.ubuntu_desktop
@@ -74,49 +65,40 @@
         qm_customizations_examples_folder: "{{ vm_examples_folder }}"
     - role: marvel-nccr.editors
       tags: editors
+      vars:
+        editors_vm_user: "{{ vm_user }}"
     - role: marvel-nccr.slurm
       tags: slurm
       vars:
         slurm_hostname: "{{ vm_hostname }}"
         slurm_cpus: "{{ vm_cpus }}"
         slurm_memory: "{{ vm_memory }}"
-#    - role: marvel-nccr.torque
-#      tags: torque
-#      vars:
-#        torque_hostname: "{{ vm_hostname }}"
-#        torque_cpus: "{{ vm_cpus }}"
     - role: marvel-nccr.quantum_espresso
       tags: quantum_espresso
-      vars: 
-        quantum_espresso_code_folder: "{{ vm_codes_folder }}"
     - role: marvel-nccr.yambo
       tags: yambo
-      vars: 
-        yambo_code_folder: "{{ vm_codes_folder }}"
     - role: marvel-nccr.fleur
       tags: fleur
-      vars: 
-        fleur_code_folder: "{{ vm_codes_folder }}"
     - role: marvel-nccr.siesta
       tags: siesta
-      vars: 
-        siesta_code_folder: "{{ vm_codes_folder }}"
     - role: marvel-nccr.cp2k
       tags: cp2k
-      vars: 
-        cp2k_code_folder: "{{ vm_codes_folder }}"
+      #vars:
+      #  cp2k_installation_route: "apt"
     - role: marvel-nccr.wannier90
       tags: wannier90
-      vars: 
-        wannier90_code_folder: "{{ vm_codes_folder }}"
+    - role: marvel-nccr.aiidalab
+      become: true
+      become_user: "{{ vm_user }}"
+      tags: aiidalab
+      vars:
+        aiidalab_headless: "{{ vm_headless }}"
     - role: marvel-nccr.aiida
       tags: aiida 
+      become: true
+      become_user: "{{ vm_user }}"
       vars:
         aiida_code_folder: "{{ vm_codes_folder }}"
         aiida_localhost_cpus: "{{ vm_cpus }}"
         aiida_localhost_scheduler: "{{ vm_scheduler }}"
         aiida_examples_folder: "{{ vm_examples_folder }}"
-    - role: marvel-nccr.aiidalab
-      tags: aiidalab
-      vars:
-        aiidalab_headless: "{{ vm_headless }}"

requirements.yml

@@ -1,37 +1,41 @@
 ---
-# Needed to modify this role for become_user
-# See https://github.com/marvel-nccr/quantum-mobile/issues/67
-#- src: gantsign.default-web-browser
-#  version: 3.1.0
+- src: gantsign.default-web-browser
+  version: 3.2.0
 - src: marvel-nccr.ansible_prerequisites
-  version: master
+  version: v0.1.0
 - src: marvel-nccr.current_user
-  version: master
+  version: v0.1.0
 - src: marvel-nccr.add_user
-  version: master
+  version: v0.2.1
 - src: marvel-nccr.simulationbase
-  version: master
+  version: v1.0.0
 - src: marvel-nccr.ubuntu_desktop
-  version: master
+  version: v1.0.0
 - src: marvel-nccr.quantum_mobile_customizations
-  version: master
+  version: v1.0.0
 - src: marvel-nccr.editors
-  version: master
+  version: v1.0.1
 - src: marvel-nccr.slurm
-  version: master
+  version: v1.0.0
 - src: marvel-nccr.quantum_espresso
-  version: master
+  version: v1.0.1
 - src: marvel-nccr.yambo
-  version: master
+  version: v1.0.0
 - src: marvel-nccr.fleur
-  version: master
+  version: v1.0.0
 - src: marvel-nccr.siesta
-  version: master
+  version: v1.0.1
 - src: marvel-nccr.cp2k
-  version: master
+  version: v1.0.1
 - src: marvel-nccr.wannier90
-  version: master
-- src: marvel-nccr.aiida
-  version: master
-- src: marvel-nccr.aiidalab
-  version: master
+  version: v1.0.0
+#- src: marvel-nccr.aiida
+#  version: v0.1.2
+- src: https://github.com/marvel-nccr/ansible-role-aiida.git
+  version: develop
+  name: marvel-nccr.aiida
+#- src: marvel-nccr.aiidalab
+#  version: v0.1.2
+- src: https://github.com/marvel-nccr/ansible-role-aiidalab.git
+  version: develop
+  name: marvel-nccr.aiidalab