{"id":48737434,"url":"https://github.com/ye-zi-ming/sci-cast","last_synced_at":"2026-04-17T10:01:56.198Z","repository":{"id":350591318,"uuid":"1207384355","full_name":"ye-zi-ming/SCI-CAST","owner":"ye-zi-ming","description":"Scientific File Format Conversion 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align=\"center\"\u003eSCI-CAST\u003c/h1\u003e\n  \u003cp align=\"center\"\u003e\u003cb\u003eScientific Computing \u0026 Academic Casting Toolkit\u003c/b\u003e\u003c/p\u003e\n  \u003cp align=\"center\"\u003e\u003ci\u003eBridge your science with the right cast.\u003c/i\u003e\u003c/p\u003e\n\u003c/p\u003e\n\n\u003cp align=\"center\"\u003e\n  \u003ca href=\"https://github.com/ye-zi-ming/SCI-CAST/releases/tag/v3.0.1\"\u003e\n    \u003cimg src=\"https://img.shields.io/badge/Download-v3.0.1_Windows_x64-blue?style=for-the-badge\u0026logo=windows\" alt=\"Download v3.0.1\"\u003e\n  \u003c/a\u003e\n  \u0026nbsp;\u0026nbsp;\n  \u003ca href=\"https://github.com/ye-zi-ming/SCI-CAST/releases\"\u003e\n    \u003cimg src=\"https://img.shields.io/github/v/release/ye-zi-ming/SCI-CAST?style=for-the-badge\u0026label=Latest%20Release\" alt=\"Latest Release\"\u003e\n  \u003c/a\u003e\n  \u0026nbsp;\u0026nbsp;\n  \u003ca href=\"LICENSE\"\u003e\n    \u003cimg src=\"https://img.shields.io/badge/License-GPL--3.0-green?style=for-the-badge\" alt=\"GPL-3.0\"\u003e\n  \u003c/a\u003e\n\u003c/p\u003e\n\n\u003cp align=\"center\"\u003e\n  \u003cb\u003e\n    \u003ca href=\"https://github.com/ye-zi-ming/SCI-CAST/releases/download/v3.0.1/SCI-CAST_v3.0.1_Windows_x64.zip\"\u003e\n      \u003e\u003e\u003e Download SCI-CAST v3.0.1 (Windows x64, 232 MB) \u003c\u003c\u003c\n    \u003c/a\u003e\n  \u003c/b\u003e\n\u003c/p\u003e\n\n\u003e Download, unzip, and run — no install required. Python/Node environment is bundled.\n\u003e\n\u003e 下载、解压、运行 — 无需安装。Python/Node 环境已内置。\n\n---\n\n## What's New in v3.0.x — 从桌面应用到 Web 架构的重生\n\nv3.0 is a ground-up rewrite — not an update, but a reinvention.\n\nv3.0 不是一次升级，而是一次从零开始的重写。\n\nSCI-CAST started as a simple Python desktop app (v1.0, CustomTkinter). It solved real problems — crystal structure search, file conversion, reference management — but the single-threaded GUI had clear limits: sluggish table rendering, painful layout debugging, and no easy path to richer features.\n\nSCI-CAST 起步于一个 Python 桌面小工具（v1.0, CustomTkinter）。它确实解决了实际问题 — 晶体结构搜索、文件转换、文献管理 — 但单线程 GUI 的天花板很快到了：表格渲染卡顿、布局调试痛苦、功能扩展困难。\n\nv2.x added modules and polished the UI, but the architecture was stretched thin. Every new feature fought the framework.\n\nv2.x 添加了更多模块并打磨了界面，但架构已经捉襟见肘。每加一个功能都在和框架搏斗。\n\nSo v3.0 made the hard call: **tear it all down and rebuild with a modern web stack.** React + TypeScript frontend, FastAPI backend, real component architecture, async everywhere, dark mode, bilingual i18n — all the things that were impossible before, now just work.\n\n所以 v3.0 做了一个艰难的决定：**全部推倒，用现代 Web 技术栈重建。** React + TypeScript 前端，FastAPI 后端，真正的组件化架构，全异步，暗色模式，中英双语 — 以前做不到的，现在自然而然。\n\nThe result: faster, cleaner, and finally a foundation that can grow.\n\n结果：更快、更干净，终于有了一个能持续生长的基础。\n\n---\n\n## Modules / 功能模块\n\n![SCI-CAST home page](assets/screenshots/home.png)\n\n**v3.0.1 includes five modules / 内置五个模块:**\n\n| Module | Description | 描述 |\n|--------|-------------|------|\n| **Crys-CAST** | Search 11,000+ zeolite, MOF \u0026 COF crystal structures | 搜索 11,000+ 沸石、MOF 和 COF 晶体结构 |\n| **CIF-CAST** | Convert crystal structure files (8+ formats) with charge calculation | 晶体结构格式转换（8+ 格式）+ 电荷计算 |\n| **Grid-CAST** | Batch convert volumetric grid files (.cube, .grd, .xsf, CHGCAR) | 批量转换体积网格文件 |\n| **Pub-CAST** | Journal matching \u0026 reviewer discovery via OpenAlex | 基于 OpenAlex 的期刊匹配与审稿人推荐 |\n| **Ref-CAST** | Reference fetching, cleanup \u0026 export (10+ citation styles) | 文献获取、清洗与导出（10+ 引用样式） |\n\n### Crys-CAST — Crystal Structure Database / 晶体结构数据库\n\n![Crys-CAST](assets/screenshots/cryscast.png)\n\nBrowse and search crystal structure databases with advanced filtering:\n\n- **Zeolite (IZA)**: 247 topologies with ring sizes, channel dimensionality, pore classification\n- **MOF (CoRE)**: 9,254 public structures (CC BY 4.0) with PLD, LCD, surface area, topology, metal node\n- **COF**: 1,816 structures (CoRE-COF + CURATED-COFs, MIT) with cell parameters, porosity\n\nFeatures: crystal system filter, cell parameter tolerance search (±%), topology/metal/element filters, CIF download, batch CSV+CIF export.\n\n### CIF-CAST — Structure File Converter / 结构文件转换\n\n![CIF-CAST](assets/screenshots/cifcast.png)\n\nConvert crystal structure files across 8+ formats:\n- **Input**: CIF, POSCAR, XDATCAR, XYZ, ExtXYZ, PDB, MOL, SDF, RES, LAMMPS dump\n- **Output**: CIF, POSCAR, RES, PDB, ExtXYZ, XYZ, MOL, SDF\n- **Features**: Symmetry expansion (P1), supercell, periodic/non-periodic modes, preset (Minimal/Full/Custom)\n- **Charge calculation**: EQeq (built-in, 83 elements) and PACMAN (DDEC6/Bader/CM5/REPEAT)\n\n### Grid-CAST — Grid File Converter / 网格文件转换\n\n![Grid-CAST](assets/screenshots/gridcast.png)\n\nBatch convert volumetric grid files: .cube ↔ .grd ↔ .xsf ↔ CHGCAR/LOCPOT. Progress bar + ETA + cancel support.\n\n### Pub-CAST — Journal Matching / 期刊匹配\n\n![Pub-CAST](assets/screenshots/pubcast.png)\n\n- **Pub-Match**: Paste title + abstract → journal candidates + reviewer shortlists (OpenAlex + JCR/中科院分区)\n- **Ref-Filter**: Browse 22,299 journals by field, IF, JCR quartile, zone, Top flag\n\n### Ref-CAST — Reference Manager / 文献管理\n\n![Ref-CAST](assets/screenshots/refcast.png)\n\n- 4 input methods: DOI, title search (CrossRef), file import (RIS/BibTeX/XML), manual form\n- 4 reference types: article, book, patent, webpage\n- 10+ citation styles: ACS, RSC, Wiley, Elsevier, Nature, Science, Springer, Frontiers, MDPI, Cell Press, AIP, APS, IEEE, Oxford\n- Red/yellow/green quality audit\n- Export: EndNote XML, RIS, BibTeX\n\n---\n\n## Quick Start / 快速上手\n\n### Option 1: Download Release (Recommended / 推荐)\n\nDownload the latest release, unzip, and run:\n\n下载最新 Release，解压即用：\n\n**[Download SCI-CAST v3.0.1 (Windows x64)](https://github.com/ye-zi-ming/SCI-CAST/releases/download/v3.0.1/SCI-CAST_v3.0.1_Windows_x64.zip)**\n\n### Option 2: Build from Source / 从源码构建\n\nRequires Python 3.11+ and Node.js 18+.\n\n```bash\ngit clone https://github.com/ye-zi-ming/SCI-CAST.git\ncd SCI-CAST\n\n# Backend\ncd backend\npip install -e \".[dev]\"\ncd ..\n\n# Frontend\ncd apps/desktop\nnpm install\ncd ../..\n\n# Launch\npython launch.py\n```\n\nOpen http://localhost:5173 in your browser.\n\n---\n\n## Architecture / 架构\n\n```\nSCI-CAST v3\n├── apps/desktop/          React + Vite + TypeScript frontend\n├── backend/               Python FastAPI backend (port 17300)\n│   ├── core/              API router, config, module registry\n│   └── modules/           5 modules (crys_cast, cif_cast, grid_cast, pub_cast, ref_cast)\n├── launch.py              One-click launcher (starts backend + frontend)\n└── legacy/                v2 source (CustomTkinter, archived)\n```\n\n- **Frontend**: React 18 + Vite + TypeScript + React Router\n- **Backend**: FastAPI + Uvicorn + SQLite + aiosqlite\n- **Styling**: CSS variables, dark mode support\n- **i18n**: Full bilingual (English / 中文), runtime toggle\n\n---\n\n## Crystal Databases / 晶体数据库\n\n| Database | Entries | Source | License |\n|----------|---------|--------|---------|\n| Zeolite (IZA) | 247 | [IZA Structure Commission](http://www.iza-structure.org/databases/) | See note¹ |\n| MOF (public) | 9,254 | CoRE MOF 2019 SI | CC BY 4.0 |\n| COF | 1,816 | CoRE-COF + CURATED-COFs | MIT |\n\n\u003e ¹ Zeolite framework data sourced from the IZA Structure Commission. Please cite: Ch. Baerlocher and L.B. McCusker, *Database of Zeolite Structures*, http://www.iza-structure.org/databases/\n\n---\n\n## Roadmap / 开发计划\n\n- [x] v1.0 — Initial release (Crys-CAST, CustomTkinter)\n- [x] v2.x — Added Ref-CAST, Pub-CAST, CIF-CAST, Grid-CAST\n- [x] v3.0 — Full rewrite: React/Vite/TypeScript + FastAPI\n- [ ] PXRD-CAST — Powder XRD pattern simulation \u0026 matching\n- [ ] More database integrations\n\n---\n\n## Version History / 版本历史\n\n| Version | Date | Highlights |\n|---------|------|------------|\n| v3.0.1 | 2026-04-13 | Full rewrite: React/Vite/TypeScript + FastAPI, added Crys-CAST |\n| v2.2.2 | 2026-04-12 | Bug fix: Pub-CAST partition DB loading |\n| v2.2.1 | 2026-04-12 | Added CIF-CAST (8+ format conversion + charge calculation) |\n| v2.1.1 | 2026-04-11 | Added Pub-CAST, switched to portable zip distribution |\n| v2.0.1 | 2026-04-11 | Added Ref-CAST |\n| v1.0.0 | 2026-04-10 | Initial release: Grid-CAST |\n\n---\n\n## License / 许可证\n\nSCI-CAST is licensed under the [GNU General Public License v3.0](LICENSE).\n\nFree for personal, academic, and research use. For commercial licensing, please contact the author.\n\n本软件采用 [GPL-3.0](LICENSE) 许可证，个人、学术和科研用途免费。商业授权请联系作者。\n\n---\n\n## Citation / 引用\n\nIf SCI-CAST is useful in your research, please cite:\n\n如果 SCI-CAST 对您的研究有帮助，请引用：\n\n```\nYeZM. SCI-CAST: Scientific Toolkit for Computational Chemistry \u0026 Publication Workflows,\nv3.0.1, 2026. https://github.com/ye-zi-ming/SCI-CAST\n```\n\n---\n\n## Author / 作者\n\n**YeZM**\n[Google Scholar](https://scholar.google.com/citations?user=LQAiqTIAAAAJ\u0026hl=en) · [ORCID](https://orcid.org/0000-0001-6728-2952)\n\nTwelve years since I first came across MOFs in 2014 — and not a whole lot to show for it. Going back and forth between the bench and the terminal, I always felt one tool short. Nothing groundbreaking, just something to keep the mundane stuff in one place: look up a structure, convert a file, clean up a reference list.\n\nNow, at a point where the road ahead is anything but certain, I finally sat down and built it. Whether I'll keep updating it, I honestly don't know. But if it saves you a bit of trouble, then at least something good came out of all this.\n\n2014 年第一次接触 MOF，转眼十二年，没什么拿得出手的成果。在实验台和电脑之间来回切换，总觉得缺一个趁手的工具——不需要多强大，能把查结构、转格式、理文献这些琐事归拢到一处就好。\n\n眼下前路未明，索性坐下来把它做了。往后还会不会更新，说实话我也不确定。但如果它能省去你一点麻烦，那这段时间总算没有白费。\n\n© 2026 YeZM\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fye-zi-ming%2Fsci-cast","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fye-zi-ming%2Fsci-cast","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fye-zi-ming%2Fsci-cast/lists"}