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https://github.com/haozeke/aiida-eonclient

An interface to eonclient, the CPP core of eOn
https://github.com/haozeke/aiida-eonclient

aiida aiida-plugin plugin

Last synced: 29 days ago
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An interface to eonclient, the CPP core of eOn

Host: GitHub
URL: https://github.com/haozeke/aiida-eonclient
Owner: HaoZeke
License: mit
Created: 2021-07-06T15:48:29.000Z (over 3 years ago)
Default Branch: main
Last Pushed: 2024-11-19T00:04:29.000Z (about 2 months ago)
Last Synced: 2024-11-19T01:18:21.599Z (about 2 months ago)
Topics: aiida, aiida-plugin, plugin
Language: Python
Homepage:
Size: 95.7 KB
Stars: 0
Watchers: 3
Forks: 0
Open Issues: 1
Metadata Files:
- Readme: README.md
- License: LICENSE

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# aiida-eonclient [WIP]

An interface to `eonclient`, the CPP core of `eon`. Concieved during the AiiDA 2021 virtual summer school.

- EON is [described here](http://theory.cm.utexas.edu/eon/)

# CookieCutter Defaults

This plugin is the default output of the

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

intended to help developers get started with their AiiDA plugins.

## Repository contents

* [`.github/`](.github/): [Github Actions](https://github.com/features/actions) configuration

  * [`ci.yml`](.github/workflows/ci.yml): runs tests, checks test coverage and builds documentation at every new commit

  * [`publish-on-pypi.yml`](.github/workflows/publish-on-pypi.yml): automatically deploy git tags to PyPI - just generate a [PyPI API token](https://pypi.org/help/#apitoken) for your PyPI account and add it to the `pypi_token` secret of your github repository

* [`aiida_eonclient/`](aiida_eonclient/): The main source code of the plugin package

  * [`data/`](aiida_eonclient/data/): A new `DiffParameters` data class, used as input to the `DiffCalculation` `CalcJob` class

  * [`calculations.py`](aiida_eonclient/calculations.py): A new `DiffCalculation` `CalcJob` class

  * [`cli.py`](aiida_eonclient/cli.py): Extensions of the `verdi data` command line interface for the `DiffParameters` class

  * [`helpers.py`](aiida_eonclient/helpers.py): Helpers for setting up an AiiDA code for `diff` automatically

  * [`parsers.py`](aiida_eonclient/parsers.py): A new `Parser` for the `DiffCalculation`

* [`docs/`](docs/): A documentation template ready for publication on [Read the Docs](http://aiida-diff.readthedocs.io/en/latest/)

* [`examples/`](examples/): An example of how to submit a calculation using this plugin

* [`tests/`](tests/): Basic regression tests using the [pytest](https://docs.pytest.org/en/latest/) framework (submitting a calculation, ...). Install `pip install -e .[testing]` and run `pytest`.

* [`.coveragerc`](.coveragerc): Configuration of [coverage.py](https://coverage.readthedocs.io/en/latest) tool reporting which lines of your plugin are covered by tests

* [`.gitignore`](.gitignore): Telling git which files to ignore

* [`.pre-commit-config.yaml`](.pre-commit-config.yaml): Configuration of [pre-commit hooks](https://pre-commit.com/) that sanitize coding style and check for syntax errors. Enable via `pip install -e .[pre-commit] && pre-commit install`

* [`.readthedocs.yml`](.readthedocs.yml): Configuration of documentation build for [Read the Docs](https://readthedocs.org/)

* [`LICENSE`](LICENSE): License for your plugin

* [`MANIFEST.in`](MANIFEST.in): Configure non-Python files to be included for publication on [PyPI](https://pypi.org/)

* [`README.md`](README.md): This file

* [`conftest.py`](conftest.py): Configuration of fixtures for [pytest](https://docs.pytest.org/en/latest/)

* [`pytest.ini`](pytest.ini): Configuration of [pytest](https://docs.pytest.org/en/latest/) test discovery

* [`setup.json`](setup.json): Plugin metadata for registration on [PyPI](https://pypi.org/) and the [AiiDA plugin registry](https://aiidateam.github.io/aiida-registry/) (including entry points)

* [`setup.py`](setup.py): Installation script for pip / [PyPI](https://pypi.org/)

See also the following video sequences from the 2019-05 AiiDA tutorial:

 * [aiida-diff setup.json](https://www.youtube.com/watch?v=2CxiuiA1uVs&t=240s)

 * [run aiida-diff example calculation](https://www.youtube.com/watch?v=2CxiuiA1uVs&t=403s)

 * [aiida-diff CalcJob plugin](https://www.youtube.com/watch?v=2CxiuiA1uVs&t=685s)

 * [aiida-diff Parser plugin](https://www.youtube.com/watch?v=2CxiuiA1uVs&t=936s)

 * [aiida-diff computer/code helpers](https://www.youtube.com/watch?v=2CxiuiA1uVs&t=1238s)

 * [aiida-diff input data (with validation)](https://www.youtube.com/watch?v=2CxiuiA1uVs&t=1353s)

 * [aiida-diff cli](https://www.youtube.com/watch?v=2CxiuiA1uVs&t=1621s)

 * [aiida-diff tests](https://www.youtube.com/watch?v=2CxiuiA1uVs&t=1931s)

 * [Adding your plugin to the registry](https://www.youtube.com/watch?v=760O2lDB-TM&t=112s)

 * [pre-commit hooks](https://www.youtube.com/watch?v=760O2lDB-TM&t=333s)

For more information, see the [developer guide](https://aiida-diff.readthedocs.io/en/latest/developer_guide) of your plugin.

## Features

 * Add input files using `SinglefileData`:

   ```python

   SinglefileData = DataFactory('singlefile')

   inputs['file1'] = SinglefileData(file='/path/to/file1')

   inputs['file2'] = SinglefileData(file='/path/to/file2')

   ```

 * Specify command line options via a python dictionary and `DiffParameters`:

   ```python

   d = { 'ignore-case': True }

   DiffParameters = DataFactory('eonclient')

   inputs['parameters'] = DiffParameters(dict=d)

   ```

 * `DiffParameters` dictionaries are validated using [voluptuous](https://github.com/alecthomas/voluptuous).

   Find out about supported options:

   ```python

   DiffParameters = DataFactory('eonclient')

   print(DiffParameters.schema.schema)

   ```

## Installation

```shell

pip install aiida-eonclient

verdi quicksetup  # better to set up a new profile

verdi plugin list aiida.calculations  # 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

./example_01.py        # run test calculation

verdi process list -a  # check record of calculation

```

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

```shell

verdi data eonclient list

verdi data eonclient export 

```

## Development

```shell

git clone https://github.com/HaoZeke/aiida-eonclient .

cd aiida-eonclient

pip install -e .[pre-commit,testing]  # install extra dependencies

pre-commit install  # install pre-commit hooks

pytest -v  # discover and run all tests

```

See the [developer guide](http://aiida-eonclient.readthedocs.io/en/latest/developer_guide/index.html) for more information.

## License

MIT

## Contact

[email protected]