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Merge pull request #100 from marvel-nccr/develop
merge release 19.09
2 parents c8f1923 + dc91983 commit e1afa84

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‎.gitignore‎

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# roles & dependencies
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roles/marvel-nccr*
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roles/gantsign*

‎CHANGELOG.md‎

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# Changelog
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## Quantum Mobile v19.09.0
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### Improvements
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* first official Quantum Mobile release with AiiDA 1.0
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* python environment switched from 2.7 to 3.6
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### Software updates
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* aiida-core v1.0.0b6
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* aiida-quantumespresso v3.0.0a4
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* aiidalab v19.08.0a1
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## Quantum Mobile v19.07.0
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### Improvements
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* now installing fixed versions of ansible roles for improved reproducibility
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and tracking of changes between Quantum Mobile releases
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* now installing codes system-wide for better reuse in servers
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+ following ansible conventions
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### Software updates
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* aiidalab v19.05.3
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### Build process
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* ansible 2.7.10
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* Vagrant v2.2.5
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* vbguest v0.19.0
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* bento/ubuntu-18.04 v201906.18.0
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* Virtualbox v6.0.10
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## Quantum Mobile v19.03.0
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### Improvements

‎Vagrantfile‎

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vb.customize ["modifyvm", :id, "--vram", gconfig['vm_vram']]
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# makes mouse/typing more responsive
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vb.customize ["modifyvm", :id, "--accelerate3d", "on"]
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# see https://github.com/marvel-nccr/quantum-mobile/issues/99
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vb.customize ["modifyvm", :id, "--graphicscontroller", "vboxsvga"]
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vb.customize ["modifyvm", :id, "--clipboard", "bidirectional"]
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vb.customize ["modifyvm", :id, "--draganddrop", "bidirectional"]
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# turn off remote display (requires Virtualbox Extension pack)
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#config.vm.box = "bento/ubuntu-16.04"
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#config.vm.box_version = "201803.24.0"
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config.vm.box = "bento/ubuntu-18.04"
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config.vm.box_version = "201812.27.0"
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config.vm.box_version = "201906.18.0"
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#config.vm.box = "ubuntu/xenial64"
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config.vm.boot_timeout = 60
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ansible.verbose = "v"
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ansible.playbook = "playbook.yml"
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ansible.extra_vars = {
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ansible_python_interpreter: "/usr/bin/python2.7",
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ansible_python_interpreter: "/usr/bin/python3",
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}
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ansible.raw_arguments = Shellwords.shellsplit(ENV['ANSIBLE_ARGS']) if ENV['ANSIBLE_ARGS']
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end

‎globalconfig.yml‎

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---
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# Caution: This file is read by vagrant, ansible and bash
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vm_version: "19.03.0"
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vm_name: "Quantum Mobile"
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vm_version: "19.09.0"
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vm_description: "A Virtual Machine for Computational Materials Science"
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vm_url: "https://github.com/marvel-nccr/marvel-virtualmachine"
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vm_author: "MARVEL NCCR and MaX CoE"
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vm_examples_folder: "${HOME}/examples"
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vm_headless: False
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vm_browser: chromium-browser # 'chromium-browser' or 'firefox'
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vm_scheduler: slurm # 'slurm' or 'torque'
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vm_scheduler: slurm # 'slurm' or 'direct'

‎hosts‎

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[vms:vars]
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ansible_ssh_common_args= -F vagrant-ssh
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# modify this line to switch to python2
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ansible_python_interpreter=/usr/bin/python3
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[vms]
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default ansible_user=vagrant

‎other_stuff/reconnect_vagrant.txt‎

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

‎playbook.yml‎

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

‎requirements.yml‎

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

‎roles/gantsign.default-web-browser/.editorconfig‎

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‎roles/gantsign.default-web-browser/.gitattributes‎

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