Python Interface to EMC

Hi,

EMC has been one of my favorite libraries for creating structures for LAMMPS simulations. To make it easier to install and to integrate into automatic pipelines, I made a Python pacakge - emc-pypi

Installation

$ pip install emc-pypi

You can then start using EMC in Python without pre-installation of EMC or any configuration.

Example code snippet

example.py

import pyemc

# Run emc_setup and generate the build.emc file for the build command
pyemc.setup('your-setup-file.esh')

# Or you can pass in arguments like this
pyemc.setup('your-setup-file.esh', '-ntotal=1000', '-field=opls-aa')

# Finally, run the emc executable to create simulation input files
pyemc.build('build.emc')

I hope this is helpful for the EMC community and promotes EMC.

Thanks,
Kevin