Python Interface to EMC


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


$ pip install emc-pypi

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

Example code snippet

import pyemc

# Run emc_setup and generate the build.emc file for the build command

# 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'build.emc')

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