ase_extension

Extension to ASE(atomistic simulation environment), written in Rust and Python.

Features

• ase_extension.constraints.LogFermiWallPotential: Constrain atoms in sphere with logfermi potential
• ase_extension.geometry.RMSD: Minimum RMSD between molecules and its gradient
• ase_extension.neighborlist.neighbor_list: Drop-in replacement for ase.neighborlist.neighbor_list.

Note that LogFermiWallPotential and RMSD does not support PBC yet.

Installation

With pypi

pip install ase_extension

From source

Install maturin first, and do:

pip install git+https://github.com/mjhong0708/ase_extension

User guide

See wiki.

Features to add

• Molecule packer for MD (like packmol, but supports PBC)