AiiDA Setup

Installation

uv pip install aiida aiida-castep aiida-vasp

RabbitMQ (via Docker Compose)

Only RabbitMQ < 3.8.15 works with AiiDA. Use this docker-compose.yml:

services:
  rabbitmq:
    image: rabbitmq:3.8.14
    container_name: rabbitmq
    restart: always
    ports:
      - 5672:5672
      - 15672:15672
    environment:
      RABBITMQ_DEFAULT_USER: guest
      RABBITMQ_DEFAULT_PASS: guest
    configs:
      - source: rabbitmq-plugins
        target: /etc/rabbitmq/enabled_plugins
    volumes:
      - rabbitmq-lib:/var/lib/rabbitmq/
      - rabbitmq-log:/var/log/rabbitmq
 
configs:
  rabbitmq-plugins:
    content: "[rabbitmq_management]."
 
volumes:
  rabbitmq-lib:
    driver: local
  rabbitmq-log:
    driver: local

PostgreSQL

Reference: PostgreSQL downloads

sudo dnf install -y https://download.postgresql.org/pub/repos/yum/reporpms/EL-9-x86_64/pgdg-redhat-repo-latest.noarch.rpm
sudo dnf -qy module disable postgresql
sudo dnf install -y postgresql17-server
sudo /usr/pgsql-17/bin/postgresql-17-setup initdb
sudo systemctl enable postgresql-17
sudo systemctl start postgresql-17

Note: verdi needs to run psql directly — make sure it’s in your PATH.

Create a Profile

Quick setup (recommended for local machines)

verdi presto --use-postgres

Manual setup

verdi profile setup

Example profile configuration:

Field	Value
Profile name	`yourname`
Database engine	`postgresql_psycopg`
Database hostname	`localhost`
Database name	`yourname`
Database username	`yourname`
Database password	`yourname`
Broker protocol	`amqp`
Broker host	`127.0.0.1`
Broker port	`5672`
Broker username	`guest`
Broker password	`guest`

Setup Computer

Configure the HPC machines you want to submit to:

verdi computer setup --config computer.yml
verdi computer configure TRANSPORTTYPE LABEL
verdi computer test LABEL

TRANSPORTTYPE: core.ssh (remote) or core.local (local)
LABEL: the name from your YAML file (e.g., fornax-genoa)

To change settings later: verdi computer duplicate LABEL

Fornax

fornax.yml:

---
label: "fornax"
hostname: "fornax.nus.edu.sg"
transport: "core.ssh"
scheduler: "core.pbspro"
work_dir: "/scratch/{username}/aiida/"
mpirun_command: "mpiexec -np {tot_num_mpiprocs}"
mpiprocs_per_machine: "64"

⚠️ Fornax fix for “TERM environment variable not set” See AiiDA troubleshooting. In /etc/bashrc, change . "$i" >/dev/null to . "$i" >/dev/null 2>&1.

Vanda

vanda.yml:

---
label: "vanda"
hostname: "vanda.nus.edu.sg"
transport: "core.ssh"
scheduler: "core.pbspro"
work_dir: "/scratch/{username}/aiida/"
mpirun_command: "mpirun -np {tot_num_mpiprocs"
mpiprocs_per_machine: "72"

Setup Code

Code is defined as code@computer:

verdi code create core.code.installed

Always test after setup:

verdi code test CODENAME

VASP

Reference: aiida-vasp configuration

Example — vasp.6.5.0_std@fornax:

Computer: fornax
Executable: /home/app/vasp/vasp.6.5.0/vasp_std
Default plugin: vasp.vasp
Prepend: module load vasp/vasp.6.5.0

Upload pseudopotentials (e.g., PBE.54):

verdi data vasp.potcar upload-from-pymatgen --functional PBE_54 -n PBE.54 -D PBE.54

CASTEP

Reference: aiida-castep docs · Quick start notebook

Example — castep-22.11@fornax:

Computer: fornax
Executable: /home/app/CASTEP-22.11/linux_x86_64_ifort--mpi/castep.mpi
Default plugin: castep.castep
Prepend: module add castep-22.11

Upload pseudopotentials (in verdi shell):

from aiida_castep.data.otfg import upload_otfg_family
upload_otfg_family(['C19'], 'C19', 'Description: C19 OTFG family', stop_if_existing=False)

MLIP (MACE)

Reference: aiida-mlip docs

For local machines with containerized codes, use core.local transport and core.direct scheduler.

🤖 AI Agent Tip

When setting up AiiDA with an AI agent, share:

Your verdi profile list output
Your verdi computer list output
The software versions available on the target machine

The agent can generate the correct YAML files and walk you through setup step by step.

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