Metadata-Version: 2.4
Name: molcrafts-molrs
Version: 0.0.4
Requires-Dist: numpy>=2.0
Summary: Python bindings for molrs molecular simulation library
Home-Page: https://github.com/MolCrafts/molrs
License-Expression: BSD-3-Clause
Requires-Python: >=3.9
Description-Content-Type: text/markdown; charset=UTF-8; variant=GFM

# molrs Python bindings

`molrs` provides Python bindings for the MolCrafts molecular modeling toolkit.

## Install

```bash
pip install molrs
```

## Quick start

```python
import numpy as np
import molrs

frame = molrs.Frame()
atoms = molrs.Block()
atoms.insert("x", np.array([0.0, 0.9572, -0.2390], dtype=np.float32))
atoms.insert("y", np.array([0.0, 0.0, 0.9266], dtype=np.float32))
atoms.insert("z", np.array([0.0, 0.0, 0.0], dtype=np.float32))
atoms.insert("element", ["O", "H", "H"])
frame["atoms"] = atoms

target = molrs.Target(frame, count=10).with_name("water")
result = molrs.Packer(tolerance=2.0, precision=0.01).pack([target], seed=2026)

print(result.converged, result.positions.shape)
```

## Development

```bash
maturin build
pytest -q
```

