GADES: Gentlest Ascent Dynamics for Enhanced Sampling

GADES is an enhanced sampling method based on Gentlest Ascent Dynamics (GAD) for exploring molecular configuration space without prior knowledge of reaction coordinates.

Installation

to install, clone the repository

git clone https://github.com/arminshzd/GADES.git

create a conda environment (python >= 3.10)

conda create -n GADES python=3.10 
conda activate GADES

and install from inside the GADES directory using pip

pip install -e .

Development

To set up a development environment with test dependencies:

pip install -e ".[dev]"

To run the test suite:

pytest

To run tests with coverage:

pytest --cov=GADES --cov-report=term-missing

Under active development

GADES is still under active development. APIs may change between releases.