AiiDAlab

AiiDAlab is the web platform of the AiiDA workflow engine for computational chemistry and materials science: run simulations (Quantum ESPRESSO, CP2K, …) through Jupyter apps or notebooks, with every input, code and result recorded in a provenance graph. Calculations can run on a remote machine — for example a GPU container on your Proxmox host — over SSH while AiiDAlab on NethServer keeps the bookkeeping.

The AiiDAlab app announcement TBA

AiiDAlab is a community application from the tebbiworld repository. Documentation and source can be found on Github

• one rootless container with the official aiidalab/full-stack image (pinned): Jupyter, the AiiDA daemon, PostgreSQL and RabbitMQ, all as the jovyan user — one instance is one user's workspace
• published through Traefik with Let's Encrypt, password login set from the module settings
• AiiDA identity (author in the provenance graph) and apps installed at start (e.g. aiidalab-qe, the Quantum ESPRESSO app) from the settings
• remote computer: register an SSH-reachable machine (GPU node, cluster) as AiiDA computer from the settings — the instance's SSH public key is displayed, a connection test (verdi computer test) is one click
• NS8 backup of the whole workspace plus a consistent pg_dumpall; restore

On the NethServer 8 cluster leader:

add-module ghcr.io/tebbiworld/aiidalab:latest 1

or from the Software Center after adding the tebbiworld repository.

Open the instance settings:

• Host name, Let's Encrypt, HTTP→HTTPS
• Login password — required; hashed and handed to Jupyter, token login is off
• AiiDA identity — e-mail, name, institution; used when the profile is created at the first start
• Apps installed at start — app names from the AiiDAlab registry or git URLs, one per line (e.g. aiidalab-qe); more apps from the App Store inside AiiDAlab
• Remote computer — label, host, SSH user and port, work directory, scheduler (core.direct for a plain machine, core.slurm … for clusters), MPI command and processes per machine

The first start creates the AiiDA profile and installs the apps (a few minutes); the status line on the settings page shows when the web interface is ready. Open https://<host>/ and log in with the password.

1. Enable Remote computer, fill in the connection data and save — the module runs verdi computer setup and verdi computer configure core.ssh with the instance's own key.
2. Copy the SSH public key shown on the settings page into ~/.ssh/authorized_keys of the SSH user on the remote machine.
3. Click Test connection (verdi computer test: login, scheduler, work directory, file transfer).
4. Install the codes on the remote machine (Quantum ESPRESSO pw.x, CP2K, xtb, …, GPU builds welcome) and register them in AiiDAlab (Setup-code widget, the Quantum ESPRESSO app's resource wizard, or verdi code create).

AiiDA copies the inputs over SSH, submits (directly or to the scheduler), polls and retrieves the results into the provenance database on the NethServer node. An existing computer is only re-configured when the settings change — AiiDA computers are immutable once calculations used them; use a new label for a different machine (the module warns if the host name of an existing label differs). A target on the NethServer node itself must be entered as host.containers.internal — a rootless container cannot reach the node's own IP address.

The backup contains the module settings and the aiidalab-home volume; right before the snapshot the module writes a consistent pg_dumpall (state/aiidalab.sql) as fallback. A restore recreates the instance, fixes the ownership for the container user, re-applies the settings (incl. the remote computer) and starts it.

About 1.5 GB RAM for Jupyter, AiiDA daemon, PostgreSQL and RabbitMQ; image 2.7 GB; the home volume grows with the file repository. The heavy lifting happens on the remote computer (or on the node's own CPUs through the built-in localhost computer).

The module pins the aiidalab/full-stack image (calendar tags). A weekly GitHub Action releases a new module version when a newer tag is at least six weeks old; the Software Center update restarts the container and AiiDA migrates the profile if needed.

Unofficial, community-built package, not affiliated with or endorsed by the AiiDA/AiiDAlab teams (MARVEL NCCR, PSI, EPFL). “AiiDA” and “AiiDAlab” are used here only to identify the packaged software; the module logo is the official AiiDAlab logo, used unmodified. AiiDA and AiiDAlab are MIT-licensed; the official image is pulled at runtime and not redistributed. The module's own code is GPL-3.0-or-later.

• AiiDAlab documentation
• AiiDA documentation
• Official container images
• Quantum ESPRESSO app
• Module on Github
• Bug reports

Private hobby project, shared as-is. No warranty, no guaranteed support, use at your own risk.