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Changelog

Quantum Mobile v26.03

Highlights

✨ ARM64 / Apple Silicon support. Quantum Mobile now builds and runs natively on ARM64 hardware (Apple Silicon Macs, ARM64 Linux). NWChem, Quantum ESPRESSO, Yambo, Siesta, and Wannier90 are available on both x86_64 and aarch64. ABINIT, BigDFT, CP2K, and Fleur remain x86_64-only for now (pending conda-forge feedstock support).

📦 Updated simulation codes. All codes updated to their latest conda-forge versions, with explicit dependency pins for reproducible builds:

Code Version libxc MPI
ABINIT 10.0.3 4.3.4 mpich 4.3.2
BigDFT 1.9.5 4.3.4 mpich 4.3.2
CP2K 2024.2 6.2.2 openmpi 4.1.6
Fleur 8.0 — openmpi 5.0.8
NWChem 7.3.1 7.0.0 openmpi 5.0.8
Quantum ESPRESSO 7.5 — openmpi 5.0.8
Siesta 5.4.2 7.0.0 openmpi 5.0.8
Wannier90 3.1.0 — —
Yambo 5.3.0 6.2.2 openmpi 4.1.6

📦 Updated AiiDA stack. Upgraded to aiida-core v2.8 and Python 3.10. aiida-nwchem bumped to v3.

📦 Ubuntu 24.04 LTS. The base OS has been upgraded from Ubuntu 20.04 to 24.04. Default VM memory has been increased from 1536 MB to 2048 MB.

👌 Cleaner PATH management. Code binaries are now symlinked to ~/.local/bin instead of adding full conda environment bin/ directories to PATH. This prevents dependency binaries (Python, pip, mpirun, etc.) from leaking into the user's PATH.

Full changelog

✨ New features

  • ARM64: add support for Siesta and Wannier90 on aarch64 (1e2c276)
  • ARM64: add architecture-specific support for codes and plugins (NWChem, QE, Yambo) (cd89e42)

👌 Improvements

  • Conda: symlink code binaries to ~/.local/bin instead of adding full env to PATH (c463929)
  • Conda: replace install_pkgs module with direct mamba calls (ae8e04c)
  • Package: include architecture in output image filename (1daf04f)
  • Package: use flexible regex for vdisk detection (42d818e)
  • Pseudopotentials: add retry logic for downloads (d1d21a7)
  • User: explicitly set shell to bash (46b3441)

🐛 Bug fixes

  • AiiDA profile: fix PostgreSQL setup order and ownership (aba3179)
  • Build: use kernel-specific linux-headers instead of generic (a41a543)
  • Desktop: prevent NetworkManager from breaking network during install (43fbc47)
  • NWChem: fix periodic boundary conditions for H2O example input (dd49a6e)
  • Package: remove broken NIC2 cleanup task (dd5a24c)
  • Plotting: fix XCrySDen OpenGL initialisation in VMs (accumulation buffer) (e6e2d31)
  • Pseudopotentials: fix idempotency and status detection (c2306ba)
  • RabbitMQ: set consumer_timeout to undefined to prevent dropping long-running tasks (fdec8f1)
  • System: remove pip upgrade to comply with PEP 668 (0e0fb4e)

❌ Removals

  • Desktop: install JupyterLab shortcut to applications, remove homepage desktop icon (6c2aec3)
  • Disabled 3D acceleration (incompatible with vmsvga in VirtualBox 7.2.6) (8a470ec)
  • Disabled aiida-examples task (gets stuck, needs debugging) (8a470ec)

📦 Dependencies

  • VM: base OS upgraded from Ubuntu 20.04 to 24.04 LTS, memory 1536 → 2048 MB (3e1934a)
  • Conda: upgrade from deprecated Mambaforge 22.11.1-4 to Miniforge3 25.11.0-1 (b457fed)
  • Ansible: update to 13.4 (ansible-core 2.20) (04e2104)
  • Roles: marvel-nccr.ubuntu_desktop v1.1.0 → v2.0.0, marvel-nccr.slurm v2.0.2 → v3.0.0 (fd03637)
  • Codes: all updated to latest conda-forge versions (see Highlights) (5874507)
  • aiida-nwchem: bump to v3 (b400e09)

🔄 Refactoring

  • Conda: unify AiiDA and code environment installation into a single task file (b82d17c)
  • Editors: replace marvel-nccr.editors role with local tasks (c4f74ab)
  • User: replace marvel-nccr.add_user role with local tasks, remove unused marvel-nccr.current_user dependency (31e628a)

🔧 DevOps / CI

  • CI: migrate from Vagrant/macOS to Docker/Ubuntu multi-arch (x86_64 + ARM64) (e6729ba)
  • CI: skip RabbitMQ install in Docker (no systemd) (431afa0)
  • GitHub Actions: update all actions to latest versions (6b53857)
  • pre-commit: migrate to ansible-lint for YAML linting (replaces yamllint) (2e3abe2)
  • tox: update to Python 3.13 (540058b)
  • Vagrant: unify provisioning workflow, separate VM creation from Ansible provisioning (7290779)

Quantum Mobile v20.06.1a1

Improvements

  • First official Quantum Mobile release with AiiDA 1.3.0

Software summary

  • 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

Build process

  • ansible 2.9.10
  • Vagrant v2.2.9
    • vbguest v0.24.0
    • bento/ubuntu-18.04 v202005.21.0
  • Virtualbox v6.1.10

Known Issues

BigDFT is not installed, since a fix is outstanding for marvel-nccr/ansible-role-bigdft#8.

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

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
  • aiidalab v19.11.0a2
  • yambo 4.4
  • QE 6.5 with EPW and Wannier90
  • fleur 0.30 MaxR4

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

  • add link to FAQ on desktop
  • switch from torque to slurm scheduler

Software updates

  • 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

Build process

  • ansible 2.7.5
  • Vagrant v2.2.4
    • vbguest v0.17.1
    • bento/ubuntu-18.04 v201812.27.0
  • Virtualbox v6.0.4

Quantum Mobile v18.06.0

Software updates

  • aiida-core v0.12.0
  • aiida-quantumespresso v2.0.1

Improvements

  • Add /scratch directory
  • Using shared folders no longer requires sudo

Build process

  • Separate roles into independent repositories
  • Roles are installed via ansible-galaxy
  • Continuous integration tests for individual roles

Quantum Mobile v18.04.0

Software updates

  • aiida-core v0.11.4
  • aiida-quantumespresso v2.0.0
  • aiida-cp2k v0.9.0
  • aiida-yambo v0.2.5

Improvements

  • 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

Build process

  • 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

Quantum Mobile v18.03.0

Improvements

  • Add Wannier90 v2.1 + aiida-wannier90 v1.0.0

Build process

  • VM image built using Virtualbox 5.2.8

Quantum Mobile v18.02.2

Software updates

  • aiida-core v0.11.0
  • aiida-siesta v0.11.5

Quantum Mobile v18.02.0

Improvements

Software updates

  • aiida-yambo v0.2.4
  • aiida-siesta v0.9.8
  • QE 6.2.1
  • SSSP (PBE) accuracy 1.0
  • SSSP (PBE) efficiency 1.0

Build process

  • VM image built using Virtualbox 5.2.6 + Guest Additions 5.2.7

Quantum Mobile v17.12.0

Improvements

  • Add Quantum Mobile Logo
  • Add AiiDA Demos

Software updates

  • yambo 4.2.1
  • fleur 0.27 MaXR2.1
  • aiida 0.10.1
  • aiida-cp2k 0.7

Build process

  • VM image built using Virtualbox 5.2.4
  • Size of VM image and virtual disk added to install instructions

Quantum Mobile v17.11.0

Initial release

  • 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