https://github.com/odarbelaeze/aiida-add-plugin

A sample plugin for AiiDA to perform a complex add calculation.
https://github.com/odarbelaeze/aiida-add-plugin

Last synced: 9 days ago
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A sample plugin for AiiDA to perform a complex add calculation.

• Host: GitHub
• URL: https://github.com/odarbelaeze/aiida-add-plugin
• Owner: odarbelaeze
• Created: 2019-04-26T15:18:10.000Z (over 5 years ago)
• Default Branch: master
• Last Pushed: 2019-04-29T12:45:13.000Z (over 5 years ago)
• Last Synced: 2024-11-06T20:50:18.372Z (about 2 months ago)
• Language: Python
• Size: 1.56 MB
• Stars: 0
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

        
# aiida-add-plugin

This is a plugin for the AiiDA add program.

## Usage

For a quick and easy run:

```bash

./bin/bootstrap.sh

verdi run examples/launch.py

```

## Manual usage

### Installing the plugin python package

You can install the present plugin by:

```bash

# Modify this to activate your preferred virtual environment

git clone https://github.com/odarbelaeze/aiida-add-plugin.git

cd aiida-add-plugin

pip install -e .

```

### Installation of the code

You need to setup the `add` code, this repo provides a static binary file that

works on any linux machine the path for the code is `bin/add`.

The `bin/bootstrap.sh` file sets up the code in your aiida installation, but you

can do it with the following command:

```bash

verdi code setup \

    --non-interactive \

    --label add \

    --on-computer \

    --computer localhost \

    --remote-abs-path $PWD/bin/add \

    --input-plugin add.calculation

```

### Running a simple calculation

This is, to the best of my knowledge, the minimal code you need to write to run

a calculation using this plugin.

```python

code = load_code(label="add@localhost")

calculation = CalculationFactory("add.calculation")

builder = calculation.get_builder()

builder.code = code

builder.x = Float(3.0)

builder.y = Float(3.5)

builder.metadata.options = {"resources": {"num_machines": 1}}

results, node = run.get_node(builder)

print(results, node, sep="\n")

```

## Links of interest

- Lattest aiida develop: [aiida develop]

- `add` program source code: [add repo]

[aiida develop]: https://github.com/aiidateam/aiida_core

[add repo]: https://github.com/odarbelaeze/add-rs