Merge pull request #105 from marvel-nccr/develop

release QM 19.12.0RC1

CHANGELOG.md

@@ -1,5 +1,23 @@
 # Changelog
 
+## Quantum Mobile v19.12.0RC1
+
+### Improvements
+* 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
+  * aiida-bigdft v0.1.0a0
+* aiidalab v19.11.0a2
+* yambo 4.4
+* QE 6.5 with EPW and Wannier90
+* fleur 0.30 MaxR4
+
 ## Quantum Mobile v19.09.0
 
 ### Improvements

INSTALL.md

@@ -11,6 +11,8 @@ Get Quantum Mobile running on your computer in three simple steps:
     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
 

README.md

@@ -12,11 +12,11 @@ mechanical calculations, including
  * [Quantum ESPRESSO](http://www.quantum-espresso.org/)
  * [Yambo](http://www.yambo-code.org/)
  * [fleur](http://www.flapw.de/)
- * [Siesta](https://launchpad.net/siesta)
+ * [Siesta](https://gitlab.com/siesta-project/siesta)
  * [CP2K](https://www.cp2k.org)
  * [Wannier90](http://www.wannier.org)
 
-all of which are set up and ready to be used through the
+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
 provenance tracking.
 
@@ -93,36 +93,7 @@ ansible-playbook playbook.yml --extra-vars "clean=true"
 
 ## Customizing Quantum Mobile
 
-There are at least two ways to customize Quantum Mobile in order to fit your needs:
-
- 1. Start VM, add/remove components manually, export image again
-   + it's quick
-   + no need to work with ansible/vagrant
-   - **but**: no clear record of changes
-   - need to redo this next time round
- 2. Add/remove components in the [`playbook.yml`](playbook.yml), rebuild the VM
-   + it's reproducible
-   + easy to keep up to date (just rebuild with updated components)
-   - **but**: need to learn how to build the VM
-
-Quantum Mobile encapsulates components in
-[ansible roles](https://docs.ansible.com/ansible/latest/user_guide/playbooks_reuse_roles.html)
-which are selected in the [`playbook.yml`](playbook.yml) file.
-You can choose from our [growing repository of roles](https://galaxy.ansible.com/marvel-nccr) or [write your own](https://github.com/marvel-nccr/cookiecutter-ansible-role).
-
-## Publishing customized VMs
-
-If you would like to publish a customized version of Quantum Mobile, we recommend that you
-
- 1. Fork this repository
- 1. Give your VM a different name to avoid confusion
- 1. Adapt `globalconfig.yml`, `EULA.txt` and `README.md` appropriately
- 1. Pull the latest changes from time to time to keep things up to date
-
-Note: If you are developing new ansible roles for computational materials
-science applications and would like to make them easier to find,
-we'd be happy to host them under the marvel-nccr github organisation
-- just [drop us a line](mailto:[email protected]).
+Please see the [Quantum Mobile Wiki](https://github.com/marvel-nccr/quantum-mobile/wiki) on how to adapt Quantum Mobile for your course / tutorial / ....
 
 ## Contact
 

Vagrantfile

@@ -53,7 +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 = "201906.18.0"
+  #config.vm.box_version = "201910.21.0"
   #config.vm.box = "ubuntu/xenial64"
   config.vm.boot_timeout = 60
 

ansible.cfg

@@ -16,3 +16,5 @@ bin_ansible_callbacks = True
 # (i.e. executes .profile)
 # See https://askubuntu.com/a/376386/715125
 ansible_su_flags = "- "
+
+pipelining = True

create_image.sh

@@ -42,6 +42,8 @@ vdisk_path_grep=`vboxmanage showvminfo --machinereadable "$vm_id" | grep vmdk `
 [[ $vdisk_path_grep =~ ^.*=\"(.*)\"$ ]]
 vdisk_path=${BASH_REMATCH[1]}
 vm_vdisk_size=`du -sh "$vdisk_path" | awk '{print $1}' `
+echo "### vdisk size: $vm_vdisk_size"
+echo "### image size: $vm_image_size"
 
 export fname vm_version vm_user vm_password 
 export vm_image_size vm_image_md5 vm_vdisk_size

globalconfig.yml

@@ -1,12 +1,13 @@
 ---
 # Caution: This file is read by vagrant, ansible and bash
 vm_name: "Quantum Mobile"
-vm_version: "19.09.0"
+vm_version: "19.12.0RC1"
 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"
 vm_author_url: "http://nccr-marvel.ch"
-vm_release_notes_file: "${HOME}/Desktop/RELEASENOTES.txt"
+vm_release_notes_file: "${HOME}/Desktop/release_notes.txt"
+vm_readme_file: "${HOME}/Desktop/README.md"
 
 # VM configuration
 vm_hostname: "qmobile"
@@ -17,6 +18,7 @@ vm_cpus: 2
 vm_vram: 128
 vm_shared_folder: "/shared"
 vm_codes_folder: "${HOME}/codes"
+vm_data_folder: "/usr/local/share"
 vm_examples_folder: "${HOME}/examples"
 vm_headless: False
 vm_browser: chromium-browser # 'chromium-browser' or 'firefox'

hosts

@@ -1,6 +1,4 @@
 [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

playbook.yml

@@ -23,10 +23,10 @@
 - name: set up the VM
   hosts: default
   vars:
-    - release_notes: True
+    - release_notes: true
     - release_notes_vm_user: "{{ vm_user }}"
-    - run_tests: False
-    - clean: False
+    - run_tests: true
+    - clean: false
     - root_user: root
     - cloud_platform: virtualbox
   roles: 
@@ -60,9 +60,10 @@
         qm_customizations_vm_name: "{{ vm_name }}"
         qm_customizations_vm_version: "{{ vm_version }}"
         qm_customizations_vm_author: "{{ vm_author }}"
+        qm_customizations_vm_cpus: "{{ vm_cpus }}"
         qm_customizations_headless: "{{ vm_headless }}"
-        qm_customizations_codes_folder: "{{ vm_codes_folder }}"
         qm_customizations_examples_folder: "{{ vm_examples_folder }}"
+        qm_customizations_data_folder: "{{ vm_data_folder }}"
     - role: marvel-nccr.editors
       tags: editors
       vars:
@@ -75,6 +76,8 @@
         slurm_memory: "{{ vm_memory }}"
     - role: marvel-nccr.quantum_espresso
       tags: quantum_espresso
+      vars:
+        quantum_espresso_data_folder: "{{ vm_data_folder }}"
     - role: marvel-nccr.yambo
       tags: yambo
     - role: marvel-nccr.fleur
@@ -85,20 +88,25 @@
       tags: cp2k
       #vars:
       #  cp2k_installation_route: "apt"
-    - role: marvel-nccr.wannier90
-      tags: wannier90
+    # Wannier90 3.0 bundled with QE
+    #- role: marvel-nccr.wannier90
+    #  tags: wannier90
+    #- role: marvel-nccr.bigdft
+    #  tags: bigdft 
     - role: marvel-nccr.aiidalab
       become: true
       become_user: "{{ vm_user }}"
       tags: aiidalab
       vars:
         aiidalab_headless: "{{ vm_headless }}"
+    # note: installing aiida role after aiidalab role, since aiida role has latest AiiDA version
     - role: marvel-nccr.aiida
       tags: aiida 
       become: true
       become_user: "{{ vm_user }}"
       vars:
         aiida_code_folder: "{{ vm_codes_folder }}"
+        aiida_data_folder: "{{ vm_data_folder }}/aiida"
         aiida_localhost_cpus: "{{ vm_cpus }}"
         aiida_localhost_scheduler: "{{ vm_scheduler }}"
         aiida_examples_folder: "{{ vm_examples_folder }}"

requirements.yml

@@ -8,34 +8,31 @@
 - src: marvel-nccr.add_user
   version: v0.2.1
 - src: marvel-nccr.simulationbase
-  version: v1.0.0
+  version: v1.0.5
 - src: marvel-nccr.ubuntu_desktop
-  version: v1.0.0
+  version: v1.0.1
 - src: marvel-nccr.quantum_mobile_customizations
-  version: v1.0.0
+  version: v1.0.4
 - src: marvel-nccr.editors
   version: v1.0.1
 - src: marvel-nccr.slurm
   version: v1.0.0
 - src: marvel-nccr.quantum_espresso
-  version: v1.0.1
+  version: v1.1.2
 - src: marvel-nccr.yambo
-  version: v1.0.0
+  version: v1.0.2
 - src: marvel-nccr.fleur
-  version: v1.0.0
+  version: v1.0.2
 - src: marvel-nccr.siesta
   version: v1.0.1
 - src: marvel-nccr.cp2k
   version: v1.0.1
 - src: marvel-nccr.wannier90
   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
+- src: marvel-nccr.aiida
+  version: v1.0.1
+#- src: https://github.com/marvel-nccr/ansible-role-aiida.git
+#  version: develop
+#  name: marvel-nccr.aiida
+- src: marvel-nccr.aiidalab
+  version: v1.0.1