Getting Started

Installation

There are a number of routes to setting up the full AiiDA environment, depending on your use case. Here we first provide the simplest approach for installation on your local computer.

Conda provides a cross-platform package management system, from which we can install the basic components of the AiiDA infrastructure in an isolated environment:

$ conda create -n aiida -c conda-forge aiida-core aiida-core.services
$ conda activate aiida
$ reentry scan

Note

You can also install aiida-core from PyPi

This installs the three core components of AiiDA:

  • aiida-core: The central python package and associated CLI verdi.

  • PostgreSQL: A service which manages the database where we store generated data.

  • RabbitMQ: A service which manages communication with the processes that we run.

To initialise a database cluster with PostgreSQL and start the service:

$ initdb -D mylocal_db
$ pg_ctl -D mylocal_db -l logfile start

We can then use the quicksetup command, to set up an AiiDA configuration profile and related data storage.

$ verdi quicksetup
Info: enter "?" for help
Info: enter "!" to ignore the default and set no value
Profile name: me
Email Address (for sharing data): me@user.com
First name: my
Last name: name
Institution: where-i-work

At this point you now have a working AiiDA environment, from which you can add and retrieve data.

Tip

Enable tab completion of verdi commands in the terminal with:

$ eval "$(_VERDI_COMPLETE=source verdi)"

In order to run computations, one additional step is required to start the services which manage these background processes:

$ rabbitmq-server -detached
$ verdi daemon start

We can check that all services are running as expected using:

$ verdi status
✓ config dir:  /home/ubuntu/.aiida
✓ profile:     On profile me
✓ repository:  /home/ubuntu/.aiida/repository/me
✓ postgres:    Connected as aiida_qs_ubuntu_c6a4f69d255fbe9cdb7385dcdcf3c050@localhost:5432
✓ rabbitmq:    Connected to amqp://127.0.0.1?heartbeat=600
✓ daemon:      Daemon is running as PID 16430 since 2020-04-29 12:17:31

You now have a fully operational installation from which to take the next steps!

Finally, to power down the services, you can run:

$ verdi daemon stop
$ pg_ctl stop

Having problems?

See the troubleshooting section.

In-depth instructions

Installing from source? Install into a VM? Check the advanced installation section.

Next Steps

Run pure Python lightweight computations

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links to tutorials

Run compute-intensive codes

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links to tutorials

Run computations on High Performance Computers

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links to tutorials