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AiiDA-Project

Tool for managing AiiDA "projects" - Python environments tailored to AiiDA with separated project directories.

❗️ This package is still in the early stages of development and we will most likely break the API regularly in new 0.X versions. Be sure to pin the version when installing this package in scripts.

Installation

The package can be installed globally with pipx:

pipx install aiida-project
  installed package aiida-project 0.4.0, installed using Python 3.9.16
  These apps are now globally available
    - aiida-project
done! ✨ 🌟 ✨

See the pipx installation instructions if you haven't already installed pipx.

Usage

After installing aiida-project, run the init command to get started:

aiida-project init
👋 Hello there! Which shell are you using? [bash/zsh/fish] (zsh):

✨🚀 AiiDA-project has been initialised! 🚀✨

Info: For the changes to take effect, run the following command:

    source /Users/mbercx/.zshrc

or simply open a new terminal.

This will also add the cda function to your shell startup file, so you can easily switch projects. Note that you'll have to source your e.g. .zshrc file for this function to be accessible!

create

After initialising, you can create new projects with their own virtual environment and project directory using the create command. The latest version of aiida-core will also be installed automatically, along with any plugins you specify with the --plugin option:

aiida-project create firstproject --plugin aiida-quantumespresso
✨ Creating the project directory and environment using the Python binary:
   /opt/homebrew/Cellar/[email protected]/3.11.3/Frameworks/Python.framework/Versions/3.11/bin/python3.11
🔧 Adding the AiiDA environment variables to the activate script.
✅ Success: Project created.
💾 Installing the latest release of the AiiDA core module.
💾 Installing `aiida-quantumespresso` from the PyPI.

You can then activate the project using the cda command described above:

cda firstproject

Next to activating the Python virtual environment, this will also change the directory to the one for the project. aiida-project automatically sets up a directory structure, which we intend to be made configurable globally:

(firstproject) ~/project/firstproject$ tree -a
.
├── .aiida
│   ├── access
│   ├── config.json
│   └── daemon
│       └── log
├── code
└── setup
    ├── code
    ├── computer
    └── profile

9 directories, 1 file

Note: You may not have the tree command installed on your system.

destroy

Projects can be cleaned up by using aiida-project destroy. First deactivate the environment:

deactivate firstproject

Next you can run the destroy command:

aiida-project destroy firstproject
❗️ Are you sure you want to delete the entire firstproject project? This cannot be undone! [y/N]: y
Succes: Project with name firstproject has been destroyed.

This will remove both the virtual environment, as well as the whole project folder:

~/project$ tree -a
.
└── .aiida_projects
    ├── conda
    └── virtualenv

3 directories, 0 files

Other features

virtualenvwrapper integration

If you are already using virtualenvwrapper, the virtual environments will be installed in the same directory as the one used by virtualenvwrapper (i.e. $WORKON_HOME). So you can then also use the

aiida@prnmarvelsrv3:~$ workon firstproject

Environment configuration

Automatically sets some typical AiiDA UNIX environment variables, like AIIDA_PATH and the shell completion (bash/zsh for now, fish support coming soon!):

$ echo $AIIDA_PATH
/Users/mbercx/project/firstproject

Future goals

  • For now it just installs AiiDA and plugins, but in the future we want it to be able to also automatically set up the AiiDA database, repository and default profile.
(firstproject) aiida@prnmarvelsrv3:~/project/firstproject$ verdi status
 ✔ version:     AiiDA v2.3.0
 ✔ config:      /home/aiida/project/firstproject/.aiida
 ⏺ profile:     no profile configured yet
Report: Configure a profile by running `verdi quicksetup` or `verdi setup`.
  • Projects are pydantic data models, and are stored as JSON in the .aiida_projects directory. Over time it should be possible to completely regenerate a project based on this file, but that’s still a work in progress:
(firstproject) aiida@prnmarvelsrv3:~/project/firstproject$ cd ..
(firstproject) aiida@prnmarvelsrv3:~/project$ tree -a .aiida_projects/
.aiida_projects/
├── conda
└── virtualenv
    └── firstproject.json

2 directories, 1 file