https://github.com/ye-zi-ming/sci-cast
Scientific File Format Conversion Toolkit
https://github.com/ye-zi-ming/sci-cast
computational-chemistry cp2k cube-files desktop-application file-conversion materials-science orca scientific-software vasp xsf
Last synced: about 2 months ago
JSON representation
Scientific File Format Conversion Toolkit
- Host: GitHub
- URL: https://github.com/ye-zi-ming/sci-cast
- Owner: ye-zi-ming
- License: other
- Created: 2026-04-10T22:08:36.000Z (2 months ago)
- Default Branch: main
- Last Pushed: 2026-04-13T22:58:12.000Z (about 2 months ago)
- Last Synced: 2026-04-15T08:04:24.909Z (about 2 months ago)
- Topics: computational-chemistry, cp2k, cube-files, desktop-application, file-conversion, materials-science, orca, scientific-software, vasp, xsf
- Language: Python
- Homepage:
- Size: 359 MB
- Stars: 3
- Watchers: 0
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- Changelog: CHANGELOG.md
- License: LICENSE
Awesome Lists containing this project
README
SCI-CAST
Scientific Computing & Academic Casting Toolkit
Bridge your science with the right cast.
>>> Download SCI-CAST v3.0.1 (Windows x64, 232 MB) <<<
> Download, unzip, and run — no install required. Python/Node environment is bundled.
>
> 下载、解压、运行 — 无需安装。Python/Node 环境已内置。
---
## What's New in v3.0.x — 从桌面应用到 Web 架构的重生
v3.0 is a ground-up rewrite — not an update, but a reinvention.
v3.0 不是一次升级，而是一次从零开始的重写。
SCI-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.
SCI-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。
v2.x added modules and polished the UI, but the architecture was stretched thin. Every new feature fought the framework.
v2.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。
So 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.
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。
The result: faster, cleaner, and finally a foundation that can grow.
结果：更快、更干净，终于有了一个能持续生长的基础。
---
## Modules / 功能模块
**v3.0.1 includes five modules / 内置五个模块:**
| Module | Description | 描述 |
|--------|-------------|------|
| **Crys-CAST** | Search 11,000+ zeolite, MOF & COF crystal structures | 搜索 11,000+ 沸石、MOF 和 COF 晶体结构 |
| **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 |
| **Grid-CAST** | Batch convert volumetric grid files (.cube, .grd, .xsf, CHGCAR) | 批量转换体积网格文件 |
| **Pub-CAST** | Journal matching & reviewer discovery via OpenAlex | 基于 OpenAlex 的期刊匹配与审稿人推荐 |
| **Ref-CAST** | Reference fetching, cleanup & export (10+ citation styles) | 文献获取、清洗与导出（10+ 引用样式） |
### Crys-CAST — Crystal Structure Database / 晶体结构数据库
Browse and search crystal structure databases with advanced filtering:
- **Zeolite (IZA)**: 247 topologies with ring sizes, channel dimensionality, pore classification
- **MOF (CoRE)**: 9,254 public structures (CC BY 4.0) with PLD, LCD, surface area, topology, metal node
- **COF**: 1,816 structures (CoRE-COF + CURATED-COFs, MIT) with cell parameters, porosity
Features: crystal system filter, cell parameter tolerance search (±%), topology/metal/element filters, CIF download, batch CSV+CIF export.
### CIF-CAST — Structure File Converter / 结构文件转换
Convert crystal structure files across 8+ formats:
- **Input**: CIF, POSCAR, XDATCAR, XYZ, ExtXYZ, PDB, MOL, SDF, RES, LAMMPS dump
- **Output**: CIF, POSCAR, RES, PDB, ExtXYZ, XYZ, MOL, SDF
- **Features**: Symmetry expansion (P1), supercell, periodic/non-periodic modes, preset (Minimal/Full/Custom)
- **Charge calculation**: EQeq (built-in, 83 elements) and PACMAN (DDEC6/Bader/CM5/REPEAT)
### Grid-CAST — Grid File Converter / 网格文件转换
Batch convert volumetric grid files: .cube ↔ .grd ↔ .xsf ↔ CHGCAR/LOCPOT. Progress bar + ETA + cancel support.
### Pub-CAST — Journal Matching / 期刊匹配
- **Pub-Match**: Paste title + abstract → journal candidates + reviewer shortlists (OpenAlex + JCR/中科院分区)
- **Ref-Filter**: Browse 22,299 journals by field, IF, JCR quartile, zone, Top flag
### Ref-CAST — Reference Manager / 文献管理
- 4 input methods: DOI, title search (CrossRef), file import (RIS/BibTeX/XML), manual form
- 4 reference types: article, book, patent, webpage
- 10+ citation styles: ACS, RSC, Wiley, Elsevier, Nature, Science, Springer, Frontiers, MDPI, Cell Press, AIP, APS, IEEE, Oxford
- Red/yellow/green quality audit
- Export: EndNote XML, RIS, BibTeX
---
## Quick Start / 快速上手
### Option 1: Download Release (Recommended / 推荐)
Download the latest release, unzip, and run:
下载最新 Release，解压即用：
**[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)**
### Option 2: Build from Source / 从源码构建
Requires Python 3.11+ and Node.js 18+.
```bash
git clone https://github.com/ye-zi-ming/SCI-CAST.git
cd SCI-CAST
# Backend
cd backend
pip install -e ".[dev]"
cd ..
# Frontend
cd apps/desktop
npm install
cd ../..
# Launch
python launch.py
```
Open http://localhost:5173 in your browser.
---
## Architecture / 架构
```
SCI-CAST v3
├── apps/desktop/ React + Vite + TypeScript frontend
├── backend/ Python FastAPI backend (port 17300)
│ ├── core/ API router, config, module registry
│ └── modules/ 5 modules (crys_cast, cif_cast, grid_cast, pub_cast, ref_cast)
├── launch.py One-click launcher (starts backend + frontend)
└── legacy/ v2 source (CustomTkinter, archived)
```
- **Frontend**: React 18 + Vite + TypeScript + React Router
- **Backend**: FastAPI + Uvicorn + SQLite + aiosqlite
- **Styling**: CSS variables, dark mode support
- **i18n**: Full bilingual (English / 中文), runtime toggle
---
## Crystal Databases / 晶体数据库
| Database | Entries | Source | License |
|----------|---------|--------|---------|
| Zeolite (IZA) | 247 | [IZA Structure Commission](http://www.iza-structure.org/databases/) | See note¹ |
| MOF (public) | 9,254 | CoRE MOF 2019 SI | CC BY 4.0 |
| COF | 1,816 | CoRE-COF + CURATED-COFs | MIT |
> 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/
---
## Roadmap / 开发计划
- [x] v1.0 — Initial release (Crys-CAST, CustomTkinter)
- [x] v2.x — Added Ref-CAST, Pub-CAST, CIF-CAST, Grid-CAST
- [x] v3.0 — Full rewrite: React/Vite/TypeScript + FastAPI
- [ ] PXRD-CAST — Powder XRD pattern simulation & matching
- [ ] More database integrations
---
## Version History / 版本历史
| Version | Date | Highlights |
|---------|------|------------|
| v3.0.1 | 2026-04-13 | Full rewrite: React/Vite/TypeScript + FastAPI, added Crys-CAST |
| v2.2.2 | 2026-04-12 | Bug fix: Pub-CAST partition DB loading |
| v2.2.1 | 2026-04-12 | Added CIF-CAST (8+ format conversion + charge calculation) |
| v2.1.1 | 2026-04-11 | Added Pub-CAST, switched to portable zip distribution |
| v2.0.1 | 2026-04-11 | Added Ref-CAST |
| v1.0.0 | 2026-04-10 | Initial release: Grid-CAST |
---
## License / 许可证
SCI-CAST is licensed under the [GNU General Public License v3.0](LICENSE).
Free for personal, academic, and research use. For commercial licensing, please contact the author.
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。
---
## Citation / 引用
If SCI-CAST is useful in your research, please cite:
如果 SCI-CAST 对您的研究有帮助，请引用：
```
YeZM. SCI-CAST: Scientific Toolkit for Computational Chemistry & Publication Workflows,
v3.0.1, 2026. https://github.com/ye-zi-ming/SCI-CAST
```
---
## Author / 作者
**YeZM**
[Google Scholar](https://scholar.google.com/citations?user=LQAiqTIAAAAJ&hl=en) · [ORCID](https://orcid.org/0000-0001-6728-2952)
Twelve 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.
Now, 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.
2014 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。
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。
© 2026 YeZM