|
6 | 6 |  |
7 | 7 | [](https://doi.org/10.5281/zenodo.3356849) |
8 | 8 |
|
9 | | -<img src="https://github.com/ReactionMechanismGenerator/ARC/blob/main/logo/ARC-logo-small.jpg" alt="arc logo"/> |
| 9 | +<img src="https://github.com/ReactionMechanismGenerator/ARC/blob/main/logo/ARC-logo-small.jpg" alt="ARC logo" width="200"/> |
10 | 10 |
|
11 | | -The **A**utomated **R**ate **C**alculator (**ARC**) software is a tool for automating |
12 | | -electronic structure calculations and attaining thermo-kinetic data |
13 | | -relevant for chemical kinetic modeling. |
| 11 | +**ARC** (Automated Rate Calculator) automates electronic structure calculations and extracts high-quality thermodynamic and kinetic data for use in chemical kinetic modeling. |
14 | 12 |
|
15 | | -ARC has many <a href="https://reactionmechanismgenerator.github.io/ARC/advanced.html">advanced features</a>, |
16 | | -yet at its core it is simple: It accepts 2D graph representations of chemical species (i.e., |
17 | | -<a href="https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system">SMILES</a>, |
18 | | -<a href="https://www.inchi-trust.org/">InChI</a>, |
19 | | -or <a href="https://rmg.mit.edu/">RMG</a>'s |
20 | | -<a href="https://reactionmechanismgenerator.github.io/RMG-Py/reference/molecule/adjlist.html">adjacency list</a>), |
21 | | -and automatically executes, tracks, and processes relevant electronic structure calculation |
22 | | -jobs on user-defined server(s). The principal outputs of ARC are thermodynamic properties |
23 | | -(H, S, Cp) and high-pressure limit kinetic rate coefficients of species and reactions of interest. |
| 13 | +ARC has many [advanced features](https://reactionmechanismgenerator.github.io/ARC/advanced.html), but its core functionality is simple: |
24 | 14 |
|
25 | | -## Mission |
| 15 | +> It takes 2D graph-based molecular representations—such as |
| 16 | +> [SMILES](https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system), [InChI](https://www.inchi-trust.org/), or [RMG adjacency lists](https://reactionmechanismgenerator.github.io/RMG-Py/reference/molecule/adjlist.html)—and automatically executes, tracks, and processes the relevant electronic structure jobs on user-defined computing resources. |
26 | 17 |
|
27 | | -ARC's mission is to provide the kinetics community with a well-documented and extensible codebase for automatically calculating species thermochemistry and reaction rate coefficients. |
| 18 | +ARC's key outputs are: |
| 19 | +- Thermodynamic properties (H, S, Cp) |
| 20 | +- High-pressure limit rate coefficients |
28 | 21 |
|
29 | | -## Documentation |
| 22 | +--- |
30 | 23 |
|
31 | | -Visit out <a href="https://reactionmechanismgenerator.github.io/ARC/index.html">documentation</a> pages for installation instructions, examples, API, advanced features and more. |
| 24 | +## 🚀 Mission |
32 | 25 |
|
33 | | -## Licence |
| 26 | +ARC's mission is to provide the chemical kinetics community with a well-documented, user-friendly, and extensible framework for automatically computing species thermochemistry and reaction kinetics. |
34 | 27 |
|
35 | | -This project is licensed under the MIT License - see the <a href="https://github.com/ReactionMechanismGenerator/ARC/blob/main/LICENSE">LICENSE</a> file for details. |
| 28 | +--- |
36 | 29 |
|
37 | | -## Contributing |
| 30 | +## 📚 Documentation |
38 | 31 |
|
39 | | -Developers and contributors: Visit |
40 | | -<a href="https://github.com/ReactionMechanismGenerator/ARC/wiki">ARC's Developer's Guide</a> |
41 | | -on the wiki page. |
| 32 | +See our [documentation site](https://reactionmechanismgenerator.github.io/ARC/index.html) for: |
42 | 33 |
|
43 | | -If you have a suggestion or find a bug, please post to our <a href="https://github.com/ReactionMechanismGenerator/ARC/issues">Issues</a> page. |
| 34 | +- Installation instructions |
| 35 | +- Examples and tutorials |
| 36 | +- API reference |
| 37 | +- Advanced usage guides |
44 | 38 |
|
45 | | -## Questions |
| 39 | +--- |
46 | 40 |
|
47 | | -If you are having issues, please post to our <a href="https://github.com/ReactionMechanismGenerator/ARC/issues">Issues</a> page. We will do our best to assist. |
| 41 | +## 📜 License |
| 42 | + |
| 43 | +ARC is released under the [MIT License](https://github.com/ReactionMechanismGenerator/ARC/blob/main/LICENSE). |
| 44 | + |
| 45 | +--- |
| 46 | + |
| 47 | +## 🤝 Contributing |
| 48 | + |
| 49 | +We welcome contributions! |
| 50 | + |
| 51 | +- To get started, visit the [Developer's Guide](https://github.com/ReactionMechanismGenerator/ARC/wiki) |
| 52 | +- Found a bug or have a feature request? [Open an issue](https://github.com/ReactionMechanismGenerator/ARC/issues) |
| 53 | + |
| 54 | +--- |
| 55 | + |
| 56 | +## ❓ Questions & Support |
| 57 | + |
| 58 | +For help using ARC, please [open an issue](https://github.com/ReactionMechanismGenerator/ARC/issues) and we’ll do our best to assist. |
| 59 | + |
| 60 | +--- |
| 61 | + |
| 62 | +## 📘 Citation |
| 63 | + |
| 64 | +If you use ARC in your work, please cite: |
| 65 | + |
| 66 | +**Text form:** |
| 67 | + |
| 68 | +> A. Grinberg Dana, D. Ranasinghe, H. Wu, C. Grambow, X. Dong, M. Johnson, M. Goldman, M. Liu, W.H. Green, K. Kaplan, C. Pieters, |
| 69 | +> *ARC - Automated Rate Calculator*, version 1.1.0, https://github.com/ReactionMechanismGenerator/ARC, |
| 70 | +> DOI: [10.5281/zenodo.3356849](https://doi.org/10.5281/zenodo.3356849) |
| 71 | +
|
| 72 | +**BibTeX form:** |
| 73 | + |
| 74 | +```bibtex |
| 75 | +@misc{ARC, |
| 76 | + author = {Grinberg Dana, A. and Ranasinghe, D. and Wu, H. and Grambow, C. and Dong, X. and Johnson, M. and Goldman, M. and Liu, M. and Green, W.H. and K. Kaplan and C. Pieters}, |
| 77 | + title = {ARC - Automated Rate Calculator, version 1.1.0}, |
| 78 | + year = {2019}, |
| 79 | + publisher = {GitHub}, |
| 80 | + journal = {GitHub repository}, |
| 81 | + howpublished = {\url{https://github.com/ReactionMechanismGenerator/ARC}}, |
| 82 | + doi = {10.5281/zenodo.3356849} |
| 83 | +} |
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