Installation

To install the package, download the latest source code from the GitHub repository.

git clone https://github.com/ochsenfeld-lab/adaptive_sampling.git

Then, navigate to the package directory and run install the package using pip.

cd adaptive_sampling
pip install .

Alternatively, you can install the package directly from GitHub using pip:

pip install git+https://github.com/ochsenfeld-lab/adaptive_sampling.git

Dependencies

The package requires the following dependencies:

• numpy

• scipy

• torch

• ase (for QM simulations)

• openmm (for MM simulations)

• ash (for QM/MM simulations)