dmfg16 1.0.1

A Gaussian wrapper for PyDMF double-ended trnaition-state searches

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

Requirements

• ASE
• cyipopt
• PyDMF

Installation

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

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.

#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
2. 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
3. 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

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 software is licensed under the GNU Lesser General Public License v2.1 or later. This software includes modified code derived from the Atomic Simulation Environment (ASE).