molcrafts-molrs 0.0.4

Python bindings for molrs molecular simulation library

molrs Python bindings

molrs provides Python bindings for the MolCrafts molecular modeling toolkit.

Install

pip install molrs

Quick start

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

maturin build
pytest -q