Metadata-Version: 2.4
Name: firefly-activemd
Version: 0.3.0
Summary: Active Learning Molecular Dynamics with MACE potentials and DFT reference calculations
Requires-Python: >=3.8
Description-Content-Type: text/markdown
Requires-Dist: ase>=3.28
Requires-Dist: mace-torch>=0.3
Requires-Dist: numpy>=2
Requires-Dist: sisl>=0.16

# Firefly

Active Learning Molecular Dynamics with MACE potentials and DFT reference calculations (SIESTA or Quantum ESPRESSO).

## Installation

```bash
pip install .
```

Or in editable mode (for development):

```bash
pip install -e .
```

## Usage

```bash
firefly parameters.json
```

## Parameters (parameters.json)

| Key | Required | Description |
|-----|----------|-------------|
| `file` | yes | Path to the atomic structure file (.xyz, etc.) |
| `ensemble` | yes | MD ensemble: `iso`, `aniso`, `nptz`, `nptxy`, `bussi`, `ortho` |
| `code` | yes | DFT code: `siesta` or `qe` |
| `cmd` | yes | Command to run the DFT code |
| `thresh` | yes | Uncertainty threshold for active learning |
| `n_models` | yes | Number of MACE models in the committee |
| `atoms` | siesta only | Dict mapping element symbols to atomic numbers |
| `gpus` | no | Number of GPUs (default: 1) |
| `T_begin` | no | Initial temperature in K (default: 300) |
| `T_final` | no | Final temperature in K (default: 300) |
| `pressure` | no | Pressure in bar (default: 0) |
| `dt` | no | Time step in fs (default: 0.5) |
| `time` | no | Total simulation time in fs (default: 100000) |
| `patience` | no | Steps before forcing DFT call (default: 1000) |
| `active` | no | Uncertainty metric: `energy` or `force` (default: `energy`) |
| `epoch` | no | Training epochs per retraining step (default: 10) |
| `premodel` | no | Model name prefix (default: `model`) |
