https://github.com/aiidateam/aiida-tcod

The official AiiDA plugin for the TCOD
https://github.com/aiidateam/aiida-tcod

Last synced: 2 months ago
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The official AiiDA plugin for the TCOD

• Host: GitHub
• URL: https://github.com/aiidateam/aiida-tcod
• Owner: aiidateam
• License: mit
• Created: 2019-03-17T16:03:24.000Z (about 6 years ago)
• Default Branch: master
• Last Pushed: 2019-05-23T20:57:16.000Z (about 6 years ago)
• Last Synced: 2025-02-05T11:51:41.780Z (4 months ago)
• Language: Python
• Size: 111 KB
• Stars: 0
• Watchers: 6
• Forks: 1
• Open Issues: 1
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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# aiida-tcod

AiiDA plugin to interact with the TCOD

Templated using the [AiiDA plugin cutter](https://github.com/aiidateam/aiida-plugin-cutter).

## Installation

```shell

git clone https://github.com/aiidateam/aiida-tcod .

cd aiida-tcod

pip install -e .  # also installs aiida, if missing (but not postgres)

#pip install -e .[pre-commit,testing] # install extras for more features

verdi quicksetup  # better to set up a new profile

verdi calculation plugins  # should now show your calclulation plugins

```

## Usage

Here goes a complete example of how to submit a test calculation using this plugin.

A quick demo of how to submit a calculation:

```shell

verdi daemon start         # make sure the daemon is running

cd examples

verdi run submit.py        # submit test calculation

verdi calculation list -a  # check status of calculation

```

The plugin also includes verdi commands to inspect its data types:

```shell

verdi data tcod list

verdi data tcod export 

```

## Tests

The following will discover and run all unit tests:

```shell

pip install -e .[testing]

pytest -v

```

## License

MIT

## Contact

[email protected]