- First official Quantum Mobile release with AiiDA 1.3.0
- OS: Ubuntu 18.04.4 LTS, VirtualBox 6.1.10
- tools: atomistic (xcrysden, jmol, cif2cell, ase, pymatgen, seekpath, spglib, pycifrw), visualization (grace, gnuplot, matplotlib, bokeh, jupyter), simulation environment (slurm, OpenMPI, FFT/BLAS/LAPACK, gcc, gfortran, singularity)
- aiida-core 1.3.0
- aiida-bands-inspect 0.4.0
- aiida-codtools 2.1.0
- aiida-cp2k 1.1.0
- aiida-ddec 1.0.0a1
- aiida-diff 1.2.0
- aiida-fleur 1.1.0
- aiida-lsmo 1.0.0b2
- aiida-optimize 0.3.1
- aiida-qeq 1.0.0a1
- aiida-quantumespresso 3.0.0
- aiida-raspa 1.1.1
- aiida-siesta 1.0.1
- aiida-tbmodels 0.4.0rc1
- aiida-tools 0.3.3
- aiida-vasp 0.2.4
- aiida-wannier90 2.0.1
- aiida-wannier90-workflows 1.0.1
- aiida-yambo 1.1.1
- aiida-zeopp 1.1.1
- aiidalab 20.7.0b2
- simulation codes:
- Quantum Espresso 6.5
- Yambo 4.5.1
- fleur 0.30 MaX4
- siesta v4.1-rc1
- cp2k 7.1
- Wannier90 3.1.0
- pseudopotentials
- SSSP (PBE) accuracy v1.1
- SSSP (PBE) precision v1.1
- SG15 ONCV v1.1
- ansible 2.9.10
- Vagrant v2.2.9
- vbguest v0.24.0
- bento/ubuntu-18.04 v202005.21.0
- Virtualbox v6.1.10
BigDFT is not installed, since a fix is outstanding for marvel-nccr/ansible-role-bigdft#8.
- add WannierTools
- add bigdft 1.9.0
- add aiida-bigdft v0.1.0a0
- ansible 2.9.5
- Vagrant v2.2.7
- vbguest v0.23.0
- bento/ubuntu-18.04 v202002.04.0
- Virtualbox v6.1.4
- 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
- first Quantum Mobile release with AiiDA 1.0
- 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
- aiidalab v19.11.0a2
- yambo 4.4
- QE 6.5 with EPW and Wannier90
- fleur 0.30 MaxR4
- first official Quantum Mobile release with AiiDA 1.0
- python environment switched from 2.7 to 3.6
- aiida-core v1.0.0b6
- aiida-quantumespresso v3.0.0a4
- aiidalab v19.08.0a1
- 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
- aiidalab v19.05.3
- ansible 2.7.10
- Vagrant v2.2.5
- vbguest v0.19.0
- bento/ubuntu-18.04 v201906.18.0
- Virtualbox v6.0.10
- add link to FAQ on desktop
- switch from torque to slurm scheduler
- Ubuntu 18.04 LTS
- Quantum Espresso v6.3
- cp2k v6.1
- yambo v4.3.2
- fleur 0.27 MaXR3
- siesta v4.0.2
- aiida-core v0.12.3
- aiidalab v19.03.0
- ansible 2.7.5
- Vagrant v2.2.4
- vbguest v0.17.1
- bento/ubuntu-18.04 v201812.27.0
- Virtualbox v6.0.4
- aiida-core v0.12.0
- aiida-quantumespresso v2.0.1
- Add /scratch directory
- Using shared folders no longer requires sudo
- Separate roles into independent repositories
- Roles are installed via ansible-galaxy
- Continuous integration tests for individual roles
- aiida-core v0.11.4
- aiida-quantumespresso v2.0.0
- aiida-cp2k v0.9.0
- aiida-yambo v0.2.5
- Switch to Chromium browser as Firefox struggles with WebGL
- Add cp2k data directory
- AiiDA Daemon is now a system service - no need to start it or shut it down
- Import SSSP from AiiDA export files hosted on the Materials Cloud Archive
- Add variables that can be used to turn on/off features for
increased flexibility (e.g. to install Quantum Mobile as a
server):
- 'headless': if true, avoids GUI-related setup
- 'release_notes': if false, does not add release notes
- Running the ansible roles on a different host is now as easy as
ansible-playbook playbook-build.yml -i inventory_file - Adjustments for ansible 2.5
- Add Wannier90 v2.1 + aiida-wannier90 v1.0.0
- VM image built using Virtualbox 5.2.8
- aiida-core v0.11.0
- aiida-siesta v0.11.5
- Add jupyter apps (just like on aiidalab.materialslcoud.org)
- aiida-yambo v0.2.4
- aiida-siesta v0.9.8
- QE 6.2.1
- SSSP (PBE) accuracy 1.0
- SSSP (PBE) efficiency 1.0
- VM image built using Virtualbox 5.2.6 + Guest Additions 5.2.7
- Add Quantum Mobile Logo
- Add AiiDA Demos
- yambo 4.2.1
- fleur 0.27 MaXR2.1
- aiida 0.10.1
- aiida-cp2k 0.7
- VM image built using Virtualbox 5.2.4
- Size of VM image and virtual disk added to install instructions
- Operating System: Ubuntu 16.04.3 LTS
- Tools:
- torque server
- openmpi libraries
- xmgrace, gnuplot, xcrysden, jmol
- Quantum Espresso v6.2
- Yambo v4.2.0
- fleur v0.27 MaXR2
- siesta v4.0.1
- cp2k v5.1
- aiida v0.10.0
- aiida-fleur v0.6.0
- aiida-quantumespresso v1.0.1
- aiida-siesta v0.9.7.1
- aiida-cp2k v0.2.2
- pseudopotentials:
- sssp-pbe-accuracy v0.7
- sg15-oncv-1.1