Metadata-Version: 2.4
Name: dmfg16
Version: 1.0.0
Summary: A Gaussian wrapper for PyDMF double-ended trnaition-state searches
Author-email: Shin-ichi Koda <koda@ims.ac.jp>
License: MIT License
        
        Copyright (c) 2025 Shin-ichi Koda
        
        Permission is hereby granted, free of charge, to any person obtaining a copy
        of this software and associated documentation files (the "Software"), to deal
        in the Software without restriction, including without limitation the rights
        to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
        copies of the Software, and to permit persons to whom the Software is
        furnished to do so, subject to the following conditions:
        
        The above copyright notice and this permission notice shall be included in all
        copies or substantial portions of the Software.
        
        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
        IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
        FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
        AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
        LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
        OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
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Project-URL: Homepage, https://github.com/shin1koda/dmf-g16
Project-URL: Source, https://github.com/shin1koda/dmf-g16
Project-URL: Issues, https://github.com/shin1koda/dmf-g16/issues
Keywords: reaction path,transition state,Gaussian,MaxFlux,chemistry
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.8
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: ase>=3.22
Requires-Dist: pydmf>=1.1
Provides-Extra: cyipopt
Requires-Dist: cyipopt>=1.4; extra == "cyipopt"
Provides-Extra: dev
Requires-Dist: pytest; extra == "dev"
Requires-Dist: build; extra == "dev"
Requires-Dist: twine; extra == "dev"
Provides-Extra: docs
Requires-Dist: sphinx; extra == "docs"
Requires-Dist: sphinx_rtd_theme; extra == "docs"
Requires-Dist: sphinx-autodoc-typehints; extra == "docs"
Requires-Dist: ghp-import; extra == "docs"
Dynamic: license-file

# dmf-g16: A Gaussian wrapper for PyDMF double-ended transition-state searches

## Requirements

- [ASE](https://ase-lib.org/)
- [cyipopt](https://cyipopt.readthedocs.io/en/stable/)
- [PyDMF](https://github.com/shin1koda/dmf)


## Installation

We generally recommend installing this package via **conda**, as `cyipopt` is most reliably installed through conda.

```bash
conda create -n dmfg16 python=3.10
conda activate dmfg16
conda install -c conda-forge ase cyipopt
pip install dmfg16
```


## Usage

Just replace excutable from `g16` to `dmf-g16` as follows.

```bash
#g16 < input.com > log
dmf-g16 < input.com > log
```


## Citation

 1. S.-i. Koda and  S. Saito, Locating Transition States by Variational Reaction Path Optimization with an Energy-Derivative-Free Objective Function, JCTC, 20, 2798–2811 (2024). [doi: 10.1021/acs.jctc.3c01246](https://doi.org/10.1021/acs.jctc.3c01246)
 1. S.-i. Koda and  S. Saito, Flat-bottom Elastic Network Model for Generating Improved Plausible Reaction Paths, JCTC, 20, 7176−7187 (2024). [doi: 10.1021/acs.jctc.4c00792](https://doi.org/10.1021/acs.jctc.4c00792)
 1. S.-i. Koda and  S. Saito, Correlated Flat-bottom Elastic Network Model for Improved Bond Rearrangement in Reaction Paths, JCTC, 21, 3513−3522 (2025). [doi: 10.1021/acs.jctc.4c01549](https://doi.org/10.1021/acs.jctc.4c01549)


## Community guidelines

### Contributing

Contributions to this project are welcome. If you would like to contribute new features, improvements, or documentation, please open a pull request on GitHub.  
Before submitting a PR, we recommend opening a short issue to discuss the proposed change.

### Reporting issues

If you encounter a problem, unexpected behavior, or a potential bug, please report it through the GitHub issue tracker:

https://github.com/shin1koda/dmf-g16/issues

When reporting an issue, please include:
- A clear description of the problem  
- Steps to reproduce the issue  
- Your environment (Python version, ASE version, cyipopt version, etc.)  
- Any relevant error messages or logs

### Seeking support

If you have questions about the usage of the package, or need help integrating it into your workflow, feel free to open an issue labeled “question” on GitHub.  
We will do our best to provide guidance based on availability.


## License

This project is distributed under the MIT License.

