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 CLIverdi
.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
blah blah blah
links to tutorials
Run compute-intensive codes
blah blah blah
links to tutorials
Run computations on High Performance Computers
blah blah blah
links to tutorials