{"id":29625230,"url":"https://github.com/cjowen1/catomistic","last_synced_at":"2025-08-20T02:14:14.893Z","repository":{"id":291798861,"uuid":"961130334","full_name":"cjowen1/catomistic","owner":"cjowen1","description":"Flexible python code to accelerate the application of foundation force fields for their use in surface science and catalysis.","archived":false,"fork":false,"pushed_at":"2025-05-07T19:05:44.000Z","size":64,"stargazers_count":1,"open_issues_count":0,"forks_count":0,"subscribers_count":1,"default_branch":"main","last_synced_at":"2025-07-21T06:12:25.347Z","etag":null,"topics":["force-fields","machine-learning","surface-science"],"latest_commit_sha":null,"homepage":"","language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"other","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/cjowen1.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,"zenodo":null}},"created_at":"2025-04-05T20:21:04.000Z","updated_at":"2025-05-07T19:15:28.000Z","dependencies_parsed_at":"2025-05-06T16:39:43.794Z","dependency_job_id":"9cd6ba23-2168-4803-9c37-d1ad2cbc3aa8","html_url":"https://github.com/cjowen1/catomistic","commit_stats":null,"previous_names":["cjowen1/catomistic"],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/cjowen1/catomistic","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/cjowen1%2Fcatomistic","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/cjowen1%2Fcatomistic/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/cjowen1%2Fcatomistic/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/cjowen1%2Fcatomistic/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/cjowen1","download_url":"https://codeload.github.com/cjowen1/catomistic/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/cjowen1%2Fcatomistic/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":271252993,"owners_count":24726918,"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","status":"online","status_checked_at":"2025-08-20T02:00:09.606Z","response_time":69,"last_error":null,"robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":true,"can_crawl_api":true,"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":["force-fields","machine-learning","surface-science"],"created_at":"2025-07-21T06:07:42.563Z","updated_at":"2025-08-20T02:14:14.868Z","avatar_url":"https://github.com/cjowen1.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"# Catomistic\n\nA package for atomistic simulations and machine learning in catalysis and surface chemistry. This code is actively being developed, as of May 07, 2025, by Cameron J. Owen.\n\n## Project Structure\n\n```\ncatomistic/\n├── src/\n│   └── catomistic/  # Main package code\n│       ├── core/    # Core functionality\n│       ├── models/  # ML models\n│       └── utils/   # Utility functions\n├── tests/           # Test files\n├── examples/        # Example notebooks and scripts\n├── docs/           # Documentation\n├── pyproject.toml  # Package configuration\n└── README.md\n```\n\n## Installation\n\n### Basic Installation\n\n```bash\npip install .\n```\n\n### Development Installation\n\nFor development, install with additional tools:\n\n```bash\npip install -e \".[dev]\"\n```\n\n### With Visualization Support\n\nTo install with visualization support:\n\n```bash\npip install -e \".[viz]\"\n```\n\n### Documentation Development\n\nTo install with documentation tools:\n\n```bash\npip install -e \".[docs]\"\n```\n\n### Full Installation (All Features)\n\nTo install with all optional dependencies:\n\n```bash\npip install -e \".[dev,viz,docs]\"\n```\n\n## Requirements\n\n- Python \u003e=3.9\n- PyTorch \u003e=2.0.0\n- Other dependencies are handled automatically by pip\n\n## Development\n\n1. Clone the repository:\n```bash\ngit clone https://github.com/cjowen1/catomistic.git\ncd catomistic\n```\n\n2. Create a virtual environment (recommended):\n```bash\npython -m venv venv\nsource venv/bin/activate  # On Windows: venv\\Scripts\\activate\n```\n\n3. Install development dependencies:\n```bash\npip install -e \".[dev]\"\n```\n\n4. Run tests:\n```bash\npytest\n```\n\n5. Run tests with coverage:\n```bash\npytest --cov=catomistic\n```\n\n6. Build documentation:\n```bash\ncd docs\nmake html\n```\n\n## Contributing\n\n1. Fork the repository\n2. Create a feature branch\n3. Make your changes\n4. Run tests and ensure they pass\n5. Submit a pull request\n\n## License\n\nMIT License \n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fcjowen1%2Fcatomistic","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fcjowen1%2Fcatomistic","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fcjowen1%2Fcatomistic/lists"}