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 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + image/svg+xml + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + QUANTUMMOBILE + + + + + + + + + + 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 @@ + + + +image/svg+xml  \ 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 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + image/svg+xml + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + QUANTUMMOBILE + + + + + + + + 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 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + image/svg+xml + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + QUANTUMMOBILE + + + + + + + + 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 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + image/svg+xml + + + + + + + + + + + + + + + + + + + + + + + + + + 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 <