Metadata-Version: 2.4
Name: hillclimber
Version: 0.1.0a4
Summary: Python interfaces for the plumed library with enhanced sampling.
License-File: LICENSE
Requires-Python: >=3.11
Requires-Dist: ase>=3.25.0
Requires-Dist: plumed>=2.9.0
Requires-Dist: rdkit2ase>=0.1.13
Requires-Dist: zntrack>=0.8.9
Description-Content-Type: text/markdown

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# 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
```bash
export CC=gcc
export CXX=g++
```

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

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

### Install hillclimber

```bash
uv add hillclimber
```

Or with pip:

```bash
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.
