This is a collection of python tools used to interface with LAMMPS. The interface is Linux only for the moment, if you're interested in Widnows support, open an issue and I can have a look at it. This package relies on packmol, please ensure that the packmol executable is in your PATH somewhere.
This package utilizes the Atomistic Simulation Environment (ASE) fairly extensively, but does not use the calculator system within it. This enables the package to be very modular.
Install with:
pip install git+https://github.com/medford-group/lammps_interface
Put packmol into your PATH. a copy of packmol is included with this package in /lammps_interface/bin. ensure that packmol is installed for full functionality, but some stuff works without it
Since this package consists of python functions you'll need to import them from the tools.py file. The functions have long names so that they are as descriptive and simple as possible.
from lammps_interface.lammps_interface.tools import make_box_of_molecules
from ase.build import molecule
atoms = make_box_of_molecules(molecule(H2O),700,[40,40,40])
There are lots of goodies in there that you may find valuble.
If you have feature requests, open an issue and I can have a look.