{"id":17321236,"url":"https://github.com/haozeke/aiida-eonclient","last_synced_at":"2025-03-27T03:16:33.937Z","repository":{"id":48766561,"uuid":"383521883","full_name":"HaoZeke/aiida-eonclient","owner":"HaoZeke","description":"An interface to eonclient, the CPP core of eOn","archived":false,"fork":false,"pushed_at":"2024-11-19T00:04:29.000Z","size":98,"stargazers_count":0,"open_issues_count":1,"forks_count":0,"subscribers_count":3,"default_branch":"main","last_synced_at":"2025-02-01T08:41:32.014Z","etag":null,"topics":["aiida","aiida-plugin","plugin"],"latest_commit_sha":null,"homepage":"","language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"mit","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/HaoZeke.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null}},"created_at":"2021-07-06T15:48:29.000Z","updated_at":"2021-07-09T16:26:30.000Z","dependencies_parsed_at":"2024-04-09T00:31:27.810Z","dependency_job_id":"b8b01adc-dc75-4285-9f04-5a33a9bf3ef0","html_url":"https://github.com/HaoZeke/aiida-eonclient","commit_stats":null,"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/HaoZeke%2Faiida-eonclient","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/HaoZeke%2Faiida-eonclient/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/HaoZeke%2Faiida-eonclient/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/HaoZeke%2Faiida-eonclient/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/HaoZeke","download_url":"https://codeload.github.com/HaoZeke/aiida-eonclient/tar.gz/refs/heads/main","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":245773173,"owners_count":20669719,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["aiida","aiida-plugin","plugin"],"created_at":"2024-10-15T13:35:56.085Z","updated_at":"2025-03-27T03:16:33.917Z","avatar_url":"https://github.com/HaoZeke.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"[![Build Status](https://github.com/HaoZeke/aiida-eonclient/workflows/ci/badge.svg?branch=master)](https://github.com/HaoZeke/aiida-eonclient/actions)\n[![Coverage Status](https://coveralls.io/repos/github/HaoZeke/aiida-eonclient/badge.svg?branch=master)](https://coveralls.io/github/HaoZeke/aiida-eonclient?branch=master)\n[![Docs status](https://readthedocs.org/projects/aiida-eonclient/badge)](http://aiida-eonclient.readthedocs.io/)\n[![PyPI version](https://badge.fury.io/py/aiida-eonclient.svg)](https://badge.fury.io/py/aiida-eonclient)\n\n# aiida-eonclient [WIP]\nAn interface to `eonclient`, the CPP core of `eon`. Concieved during the AiiDA 2021 virtual summer school.\n- EON is [described here](http://theory.cm.utexas.edu/eon/)\n\n# CookieCutter Defaults\nThis plugin is the default output of the\n[AiiDA plugin cutter](https://github.com/aiidateam/aiida-plugin-cutter),\nintended to help developers get started with their AiiDA plugins.\n\n## Repository contents\n\n* [`.github/`](.github/): [Github Actions](https://github.com/features/actions) configuration\n  * [`ci.yml`](.github/workflows/ci.yml): runs tests, checks test coverage and builds documentation at every new commit\n  * [`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\n* [`aiida_eonclient/`](aiida_eonclient/): The main source code of the plugin package\n  * [`data/`](aiida_eonclient/data/): A new `DiffParameters` data class, used as input to the `DiffCalculation` `CalcJob` class\n  * [`calculations.py`](aiida_eonclient/calculations.py): A new `DiffCalculation` `CalcJob` class\n  * [`cli.py`](aiida_eonclient/cli.py): Extensions of the `verdi data` command line interface for the `DiffParameters` class\n  * [`helpers.py`](aiida_eonclient/helpers.py): Helpers for setting up an AiiDA code for `diff` automatically\n  * [`parsers.py`](aiida_eonclient/parsers.py): A new `Parser` for the `DiffCalculation`\n* [`docs/`](docs/): A documentation template ready for publication on [Read the Docs](http://aiida-diff.readthedocs.io/en/latest/)\n* [`examples/`](examples/): An example of how to submit a calculation using this plugin\n* [`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`.\n* [`.coveragerc`](.coveragerc): Configuration of [coverage.py](https://coverage.readthedocs.io/en/latest) tool reporting which lines of your plugin are covered by tests\n* [`.gitignore`](.gitignore): Telling git which files to ignore\n* [`.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] \u0026\u0026 pre-commit install`\n* [`.readthedocs.yml`](.readthedocs.yml): Configuration of documentation build for [Read the Docs](https://readthedocs.org/)\n* [`LICENSE`](LICENSE): License for your plugin\n* [`MANIFEST.in`](MANIFEST.in): Configure non-Python files to be included for publication on [PyPI](https://pypi.org/)\n* [`README.md`](README.md): This file\n* [`conftest.py`](conftest.py): Configuration of fixtures for [pytest](https://docs.pytest.org/en/latest/)\n* [`pytest.ini`](pytest.ini): Configuration of [pytest](https://docs.pytest.org/en/latest/) test discovery\n* [`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)\n* [`setup.py`](setup.py): Installation script for pip / [PyPI](https://pypi.org/)\n\n\nSee also the following video sequences from the 2019-05 AiiDA tutorial:\n\n * [aiida-diff setup.json](https://www.youtube.com/watch?v=2CxiuiA1uVs\u0026t=240s)\n * [run aiida-diff example calculation](https://www.youtube.com/watch?v=2CxiuiA1uVs\u0026t=403s)\n * [aiida-diff CalcJob plugin](https://www.youtube.com/watch?v=2CxiuiA1uVs\u0026t=685s)\n * [aiida-diff Parser plugin](https://www.youtube.com/watch?v=2CxiuiA1uVs\u0026t=936s)\n * [aiida-diff computer/code helpers](https://www.youtube.com/watch?v=2CxiuiA1uVs\u0026t=1238s)\n * [aiida-diff input data (with validation)](https://www.youtube.com/watch?v=2CxiuiA1uVs\u0026t=1353s)\n * [aiida-diff cli](https://www.youtube.com/watch?v=2CxiuiA1uVs\u0026t=1621s)\n * [aiida-diff tests](https://www.youtube.com/watch?v=2CxiuiA1uVs\u0026t=1931s)\n * [Adding your plugin to the registry](https://www.youtube.com/watch?v=760O2lDB-TM\u0026t=112s)\n * [pre-commit hooks](https://www.youtube.com/watch?v=760O2lDB-TM\u0026t=333s)\n\nFor more information, see the [developer guide](https://aiida-diff.readthedocs.io/en/latest/developer_guide) of your plugin.\n\n\n## Features\n\n * Add input files using `SinglefileData`:\n   ```python\n   SinglefileData = DataFactory('singlefile')\n   inputs['file1'] = SinglefileData(file='/path/to/file1')\n   inputs['file2'] = SinglefileData(file='/path/to/file2')\n   ```\n\n * Specify command line options via a python dictionary and `DiffParameters`:\n   ```python\n   d = { 'ignore-case': True }\n   DiffParameters = DataFactory('eonclient')\n   inputs['parameters'] = DiffParameters(dict=d)\n   ```\n\n * `DiffParameters` dictionaries are validated using [voluptuous](https://github.com/alecthomas/voluptuous).\n   Find out about supported options:\n   ```python\n   DiffParameters = DataFactory('eonclient')\n   print(DiffParameters.schema.schema)\n   ```\n\n## Installation\n\n```shell\npip install aiida-eonclient\nverdi quicksetup  # better to set up a new profile\nverdi plugin list aiida.calculations  # should now show your calclulation plugins\n```\n\n\n## Usage\n\nHere goes a complete example of how to submit a test calculation using this plugin.\n\nA quick demo of how to submit a calculation:\n```shell\nverdi daemon start     # make sure the daemon is running\ncd examples\n./example_01.py        # run test calculation\nverdi process list -a  # check record of calculation\n```\n\nThe plugin also includes verdi commands to inspect its data types:\n```shell\nverdi data eonclient list\nverdi data eonclient export \u003cPK\u003e\n```\n\n## Development\n\n```shell\ngit clone https://github.com/HaoZeke/aiida-eonclient .\ncd aiida-eonclient\npip install -e .[pre-commit,testing]  # install extra dependencies\npre-commit install  # install pre-commit hooks\npytest -v  # discover and run all tests\n```\n\nSee the [developer guide](http://aiida-eonclient.readthedocs.io/en/latest/developer_guide/index.html) for more information.\n\n## License\n\nMIT\n\n## Contact\n\nrog32@hi.is\n\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fhaozeke%2Faiida-eonclient","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fhaozeke%2Faiida-eonclient","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fhaozeke%2Faiida-eonclient/lists"}