hillclimber 0.1.0a5

Python interfaces for the plumed library with enhanced sampling.

hillclimber

hillclimber is a Python framework for enhanced sampling with PLUMED. It provides high-level, Pythonic interfaces for configuring metadynamics simulations, making it easy to explore rare events and climb energy barriers in molecular dynamics simulations.

Installation

Prerequisites

For uv add plumed, you might need

export CC=gcc
export CXX=g++

You'll also need to configure PLUMED per project. Create an env.yaml file:

global:
  PLUMED_KERNEL: /path/to/plumed2/lib/libplumedKernel.so

Install hillclimber

uv add hillclimber

Or with pip:

pip install hillclimber

Units

hillclimber uses ASE units throughout the package:

• Distances: Ångström / Å
• Energies: electronvolt / eV
• Time: femtoseconds / fs
• Temperature: Kelvin / K

Documentation

Currently, there is no documentation available. Please refer to /examples for usage examples.