PyPI 官网下载 | lammps-interface-0.1.2.tar.gz

[](https://travis-ci.org/peteboyd/lammps_interface) [](http://lammps-interface.readthedocs.io/) [](https://badge.fury.io/py/lammps-interface) # LAMMPS Interface ## Authors - Peter Boyd - Mohamad Moosavi - Matthew Witman ## Description This program was designed for easy interface between the crystallographic information file (.[cif]) and the Large-scale Atomic Molecular Massively Parallel Simulator ([Lammps]). ## Installation Simply install from [PyPI](https://pypi.org/project/lammps-interface/): ``` pip install lammps-interface ``` For development purposes, clone the repository and install it from source: ``` pip install -e . ``` Note: In both cases, this adds `lammps-interface` to your `PATH`. ## Usage ### Command line interface To see the optional arguments type: ``` lammps-interface --help ``` To create [Lammps] simulation files for a given cif file type: ``` lammps-interface cif_file.cif ``` This will create [Lammps] simulation files with UFF parameters. ### Jupyter notebook In order to implement module to your project check out Jupyter notebooks provided in this repository in `/notebooks` for usage examples. ## Licence MIT licence (see LICENCE file) ## Citation The publication associated with this code is found here: Boyd, P. G., Moosavi, S. M., Witman, M. & Smit, B. Force-Field Prediction of Materials Properties in Metal-Organic Frameworks. J. Phys. Chem. Lett. 8, 357–363 (2017). https://dx.doi.org/10.1021/acs.jpclett.6b02532 [Lammps]: http://lammps.sandia.gov/ [cif]: https://en.wikipedia.org/wiki/Crystallographic_Information_File