{"id":26151711,"url":"https://github.com/aiidaplugins/aiida-qe-xspec","last_synced_at":"2025-04-14T05:11:36.494Z","repository":{"id":275111461,"uuid":"925103098","full_name":"aiidaplugins/aiida-qe-xspec","owner":"aiidaplugins","description":"An AiiDA plugin designed for core-level spectroscopy calculations using Quantum ESPRESSO","archived":false,"fork":false,"pushed_at":"2025-04-08T10:59:03.000Z","size":18923,"stargazers_count":0,"open_issues_count":1,"forks_count":0,"subscribers_count":2,"default_branch":"main","last_synced_at":"2025-04-14T05:11:24.630Z","etag":null,"topics":["aiida","quantum-espresso","x-ray-absorption-spectroscopy","x-ray-photoelectron-spectroscopy"],"latest_commit_sha":null,"homepage":"https://aiida-qe-xspec.readthedocs.io/en/latest/","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/aiidaplugins.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":"2025-01-31T08:29:26.000Z","updated_at":"2025-04-08T10:49:28.000Z","dependencies_parsed_at":"2025-03-11T06:38:54.318Z","dependency_job_id":"e2c7c0e4-f177-4d90-844e-69ddf5c13397","html_url":"https://github.com/aiidaplugins/aiida-qe-xspec","commit_stats":null,"previous_names":["aiidalab/aiida-qe-xspec","aiidaplugins/aiida-qe-xspec"],"tags_count":7,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/aiidaplugins%2Faiida-qe-xspec","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/aiidaplugins%2Faiida-qe-xspec/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/aiidaplugins%2Faiida-qe-xspec/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/aiidaplugins%2Faiida-qe-xspec/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/aiidaplugins","download_url":"https://codeload.github.com/aiidaplugins/aiida-qe-xspec/tar.gz/refs/heads/main","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":248824686,"owners_count":21167345,"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","quantum-espresso","x-ray-absorption-spectroscopy","x-ray-photoelectron-spectroscopy"],"created_at":"2025-03-11T06:38:43.581Z","updated_at":"2025-04-14T05:11:36.474Z","avatar_url":"https://github.com/aiidaplugins.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"# AiiDA QE Xspec\n\n## Overview\n\nAiiDA QE Xspec is an AiiDA plugin designed for core-level spectroscopy calculations using Quantum ESPRESSO. It provides workflows for X-ray Absorption Spectroscopy (XAS) and X-ray Photoelectron Spectroscopy (XPS), enabling automated and reproducible calculations within the AiiDA framework.\n\n## Features\n\n- **X-ray Absorption Spectroscopy (XAS)** using the `XSpectra` module of Quantum ESPRESSO.\n- **X-ray Photoelectron Spectroscopy (XPS)** calculations via the `XpsWorkChain`.\n- **Integration with AiiDAlab**, providing a user-friendly interface for spectroscopy simulations.\n- **FAIR data principles** with provenance tracking via AiiDA.\n\n## Installation\n\nTo install AiiDA QE Xspec, ensure you have AiiDA and Quantum ESPRESSO set up, then run:\n\n```bash\npip install aiida-qe-xspec\n```\n\n## Usage\nPlease refer to the [documentation](https://aiida-qe-xspec.readthedocs.io) for detailed instructions on how to use AiiDA QE Xspec.\n\n## Citing AiiDA QE Xspec\n\nIf you use AiiDA QE Xspec in your research, please cite the following resources:\n\n- [Cite AiiDA](https://aiida.readthedocs.io/projects/aiida-core/en/latest/#how-to-cite)\n- [Cite AiiDAlab](https://aiidalab.readthedocs.io/en/latest/index.html#how-to-cite)\n- [Cite Quantum ESPRESSO](https://www.quantum-espresso.org/Doc/user_guide/node6.html)\n\n## Acknowledgements\n\nWe acknowledge support from:\n\n- [BIG-MAP project](https://www.big-map.eu) (Horizon 2020 Grant No. 957189)\n- [MARVEL National Centre for Competency in Research](http://nccr-marvel.ch) (Swiss National Science Foundation)\n- [MARKETPLACE project](https://www.the-marketplace-project.eu/) (Horizon 2020 Grant No. 760173)\n- [MaX European Centre of Excellence](http://www.max-centre.eu/) (Horizon 2020 EINFRA-5 Grant No. 676598)\n- [DOME 4.0 project](https://dome40.eu/) (Horizon 2020 Grant No. 953163)\n\n## License\n\nThis project is licensed under the MIT License - see the [LICENSE](LICENSE) file for details.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Faiidaplugins%2Faiida-qe-xspec","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Faiidaplugins%2Faiida-qe-xspec","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Faiidaplugins%2Faiida-qe-xspec/lists"}