{"id":13379333,"url":"https://github.com/materialsproject/reaction-network","last_synced_at":"2025-05-12T14:43:59.831Z","repository":{"id":38090449,"uuid":"196599102","full_name":"materialsproject/reaction-network","owner":"materialsproject","description":"Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project led by @mattmcdermott (formerly at Berkeley Lab).","archived":false,"fork":false,"pushed_at":"2025-02-04T00:06:57.000Z","size":77067,"stargazers_count":108,"open_issues_count":3,"forks_count":22,"subscribers_count":3,"default_branch":"main","last_synced_at":"2025-04-12T02:03:43.660Z","etag":null,"topics":["chemistry","materials-science","python","reaction-network","reactions","simulation"],"latest_commit_sha":null,"homepage":"https://materialsproject.github.io/reaction-network/","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/materialsproject.png","metadata":{"files":{"readme":"README.md","changelog":"CHANGELOG.md","contributing":"CONTRIBUTING.md","funding":null,"license":"LICENSE","code_of_conduct":"CODE_OF_CONDUCT.md","threat_model":null,"audit":null,"citation":"CITATION.bib","codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null}},"created_at":"2019-07-12T15:03:27.000Z","updated_at":"2025-04-10T05:37:26.000Z","dependencies_parsed_at":"2023-09-17T20:18:12.841Z","dependency_job_id":"1e29c098-1adf-4673-8dbd-4d9d0b9ce4e1","html_url":"https://github.com/materialsproject/reaction-network","commit_stats":{"total_commits":927,"total_committers":10,"mean_commits":92.7,"dds":0.1488673139158576,"last_synced_commit":"27211199a8751d881337299f2e6c827d3c1d6e6b"},"previous_names":["materialsproject/reaction-network","genesis-efrc/reaction-network"],"tags_count":55,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/materialsproject%2Freaction-network","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/materialsproject%2Freaction-network/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/materialsproject%2Freaction-network/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/materialsproject%2Freaction-network/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/materialsproject","download_url":"https://codeload.github.com/materialsproject/reaction-network/tar.gz/refs/heads/main","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":253678788,"owners_count":21946314,"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":["chemistry","materials-science","python","reaction-network","reactions","simulation"],"created_at":"2024-07-30T08:00:26.382Z","updated_at":"2025-05-12T14:43:59.806Z","avatar_url":"https://github.com/materialsproject.png","language":"Python","funding_links":[],"categories":["programs, ML"],"sub_categories":[],"readme":"# ![Reaction Network](docs/_static/img/logo.png)\n\n![Codecov](https://img.shields.io/codecov/c/github/materialsproject/reaction-network?style=for-the-badge)\n![GitHub Workflow Status](https://img.shields.io/github/actions/workflow/status/materialsproject/reaction-network/testing.yml?style=for-the-badge)\n\n![PyPI - Python\nVersion](https://img.shields.io/pypi/pyversions/reaction-network?style=for-the-badge)\n![PyPI - Downloads](https://img.shields.io/pypi/dm/reaction-network?style=for-the-badge)\n![PyPI - License](https://img.shields.io/pypi/l/reaction-network?style=for-the-badge)\n\nReaction Network (`rxn_network`) is a Python package for synthesis planning and predicting chemical reaction pathways in inorganic materials synthesis.\n\n## Installation\n\nWe recommend installing the latest release using pip:\n\n```properties\npip install -U reaction-network\n```\n\nThe package will then be installed under the name `rxn_network`. The Materials Project\nAPI is not installed by default; to install it, run: `pip install -U mp-api`.\n\nFor developers, you can clone the repository and install the package in editable mode by\nrunning `pip install -e .` in the root directory.\n\n\u003e **Note**\n\u003e As of version 7.0 and beyond, the `reaction-network` package no longer uses `graph-tool`. All network functionality is now implemented using `rustworkx`. This means it is no longer required to complete any extra installation.\n\n## Tutorials\n\nThe `examples` folder contains two (2) demonstration notebooks:\n\n- **1_enumerators.ipynb**: how to enumerate reactions from a set of entries; running\n  enumerators using jobflow\n- **2_networks.ipynb**: how to build reaction networks from a list of enumerators and\n  entries; how to perform pathfinding to recommend balanced reaction pathways; running\n  reaction network analysis using jobflow\n\n## Citation\n\nIf you use this code in your work, please consider citing the following paper (see\n`CITATION.bib`):\n\n\u003e McDermott, M. J., Dwaraknath, S. S., and Persson, K. A. (2021). A graph-based network\n\u003e for predicting chemical reaction pathways in solid-state materials synthesis. Nature\n\u003e Communications, 12(1). \u003chttps://doi.org/10.1038/s41467-021-23339-x\u003e\n\n## Acknowledgements\n\nThis work was supported as part of GENESIS: A Next Generation Synthesis Center, an\nEnergy Frontier Research Center funded by the U.S. Department of Energy, Office of\nScience, Basic Energy Sciences under Award Number DE-SC0019212.\n\nLearn more about the GENESIS EFRC here: \u003chttps://www.stonybrook.edu/genesis/\u003e\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmaterialsproject%2Freaction-network","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fmaterialsproject%2Freaction-network","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmaterialsproject%2Freaction-network/lists"}