{"id":36340077,"url":"https://github.com/tjira/zinq","last_synced_at":"2026-03-13T13:04:34.628Z","repository":{"id":311879382,"uuid":"1045409857","full_name":"tjira/zinq","owner":"tjira","description":"Implementations of electronic structure methods and mathematical algorithms in Zig, focusing on clarity, simplicity, and modern system 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unexpected eof while reading","robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":false,"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":["dirac-frenkel","electronic-structure","fewest-switches","hartree-fock","landau-zener","mapping-approach","quantum-dynamics","surface-hopping","variational-principle"],"created_at":"2026-01-11T12:55:39.578Z","updated_at":"2026-03-13T13:04:34.602Z","avatar_url":"https://github.com/tjira.png","language":"Zig","funding_links":[],"categories":[],"sub_categories":[],"readme":"\u003ch1 align=\"center\"\u003eZinq\u003c/h1\u003e\n\n\u003ch4 align=\"center\"\u003e\n  \u003ca href=\"#features\"\u003eFeatures\u003c/a\u003e\n  ·\n  \u003ca href=\"#compilation\"\u003eCompilation\u003c/a\u003e\n  ·\n  \u003ca href=\"https://tjira.github.io/zinq/\"\u003eDocs\u003c/a\u003e\n\u003c/h4\u003e\n\n\u003cp align=\"center\"\u003e\n    \u003ca href=\"https://github.com/tjira/zinq/pulse\"\u003e\n        \u003cimg src=\"https://img.shields.io/github/last-commit/tjira/zinq?style=for-the-badge\"/\u003e\n    \u003c/a\u003e\n    \u003ca href=\"https://github.com/tjira/zinq/blob/master/license\"\u003e\n        \u003cimg src=\"https://img.shields.io/github/license/tjira/zinq?style=for-the-badge\"/\u003e\n    \u003c/a\u003e\n    \u003ca href=\"https://github.com/tjira/zinq/actions/workflows/test.yml\"\u003e\n        \u003cimg src=\"https://img.shields.io/github/actions/workflow/status/tjira/zinq/test.yml?style=for-the-badge\u0026label=test\"/\u003e\n    \u003c/a\u003e\n    \u003ca href=\"https://pypi.org/project/zinq\"\u003e\n        \u003cimg src=\"https://img.shields.io/pypi/v/zinq?style=for-the-badge\"/\u003e\n    \u003c/a\u003e\n    \u003cbr\u003e\n    \u003ca href=\"https://github.com/tjira/zinq\"\u003e\n        \u003cimg src=\"https://img.shields.io/github/languages/code-size/tjira/zinq?style=for-the-badge\"/\u003e\n    \u003c/a\u003e\n    \u003ca href=\"https://github.com/tjira/zinq\"\u003e\n        \u003cimg src=\"https://img.shields.io/endpoint?url=https://ghloc.vercel.app/api/tjira/zinq/badge?filter=.zig\u0026style=for-the-badge\u0026format=human\"/\u003e\n    \u003c/a\u003e\n    \u003ca href=\"https://github.com/tjira/zinq/stargazers\"\u003e\n        \u003cimg src=\"https://img.shields.io/github/stars/tjira/zinq?style=for-the-badge\"/\u003e\n    \u003c/a\u003e\n    \u003ca href=\"https://github.com/tjira/zinq/releases/latest\"\u003e\n        \u003cimg src=\"https://img.shields.io/github/downloads/tjira/zinq/total?style=for-the-badge\"/\u003e\n    \u003c/a\u003e\n    \u003cbr\u003e\n\u003c/p\u003e\n\n\u003cp align=\"center\"\u003e\nA lightweight Zig framework for electronic structure theory, quantum chemistry, and mathematical algorithms. Written from scratch, it favors simple design and transparent implementation while relying on efficient algorithms.\n\u003c/p\u003e\n\n## Features\n\nZinq provides tools for both time-independent and time-dependent quantum mechanical simulations.\n\n### Time-Independent Quantum Mechanics\n\n* **Integrals over Gaussian Basis Functions**  \n  Compute integrals over Gaussian basis functions from .xyz geometries and basis files.\n\n* **Hartree–Fock Methods**  \n  Perform restricted or generalized Hartree-Fock calculation with DIIS accelerator.\n\n* **Post-Hartree–Fock Methods**  \n  Use variety of selected perturbative or variational post-Hartree–Fock methods.\n\n* **Electronic Structure Analysis**  \n  Compute energy derivatives and harmonic vibrational frequencies across supported methods.\n\n### Time-Dependent Quantum Mechanics\n\n* **Quantum Dynamics**  \n  Simulate wavepacket dynamics in arbitrary dimensions and across multiple electronic states.\n\n* **Dirac–Frenkel Variational Principle**  \n  Propagate a parametrized wavefunction using the Dirac–Frenkel variational principle.\n\n* **Surface Hopping**  \n  Run nonadiabatic dynamics with various surface hopping algorithms.\n\n## Getting Zinq\n\n### Prebuilt Releases\n\nYou can download the latest binaries from the [releases](https://github.com/tjira/zinq/releases/latest) page. The releases are provided for Linux, Windows and MacOS with the common CPU architectures. All binaries are statically linked with no external runtime dependencies. For less common platforms, see the [compilation](#Compilation) section. The binaries can also be installed using `pip` from [PyPI](https://pypi.org/project/zinq).\n\n### Compilation\n\nCompiling Zinq is easy. Running `make` detects if a Zig compiler is available. If not, it automatically downloads the compiler to the project root and builds the binaries. The resulting executables are placed in the `zig-out/bin` directory. To verify the build, execute\n\n```bash\n./zig-out/bin/zinq\n```\n\nand check that the missing input message is displayed. If the message appears, the program is compiled correctly.\n\n## Citation\n\nIf you use Zinq in your research, please cite the project on [Zenodo](https://doi.org/10.5281/zenodo.18386143) using the following general BibTeX entry. If you are referring to a specific version, please visit the Zenodo page and download the corresponding citation there.\n\n```bibtex\n@software{ZinqJira2026,\n    author    = {Tomáš Jíra},\n    title     = {tjira/zinq},\n    year      = 2026,\n    publisher = {Zenodo},\n    doi       = {10.5281/zenodo.18386143},\n    url       = {https://doi.org/10.5281/zenodo.18386143},\n}\n```\n\n## License\n\nThis project is licensed under the MIT License. See [LICENSE](LICENSE) for details.\n\n---\n\n\u003cp align=\"left\"\u003e\n    \u003ca href=\"https://github.com/tjira/zinq\"\u003e\n        \u003cimg src=\"https://img.shields.io/badge/main-github-black?logo=github\u0026style=for-the-badge\"/\u003e\n    \u003c/a\u003e\n    \u003ca href=\"https://gitea.com/tjira/zinq\"\u003e\n        \u003cimg src=\"https://img.shields.io/badge/mirror-gitea-green?logo=gitea\u0026style=for-the-badge\"/\u003e\n    \u003c/a\u003e\n    \u003ca href=\"https://gitlab.com/tojira/zinq\"\u003e\n        \u003cimg src=\"https://img.shields.io/badge/mirror-gitlab-orange?logo=gitlab\u0026style=for-the-badge\"/\u003e\n    \u003c/a\u003e\n    \u003ca href=\"https://codeberg.org/tjira/zinq\"\u003e\n        \u003cimg src=\"https://img.shields.io/badge/mirror-codeberg-blue?logo=codeberg\u0026style=for-the-badge\"/\u003e\n    \u003c/a\u003e\n\u003c/p\u003e\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftjira%2Fzinq","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Ftjira%2Fzinq","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftjira%2Fzinq/lists"}