Disclaimer: This code is for demonstrative purposes only and comes with no guarantees


This code demonstrates how chimesFF{h,cpp} can be used to obtain the
stress tensor, energy, and per-atom forces for a given system using python. 
See main.py for a usage example.

Note: This script takes as input a standard ChIMES parameter file,
and a .xyz file with a, b, and c cell vectors  in the comment line.
This implementation does NOT use ghost atoms/layering thus the input
system MUST have box lengths greater than two times the largest outer cutoff,
or results will not be correct.

Note: This code requires libwrapper-C.so in the same directory, which can be 
generated via "make all"

Note: Expects to be run with python version 3.X

Compile with:
	make all
To test the executable:

python3 main.py <parameter file> <coordinate file>

e.g. python3 main.py  ../../../serial_interface/tests/force_fields/published_params.liqC.2b.cubic.txt ../../../serial_interface/tests/configurations/liqC.2.5gcc_6000K.OUTCAR_#000.xyzf


Note: xyz file must be orthorhombic, and must provide lattice vectors in the comment line, e.g. lx 0.0 0.0 0.0 ly 0.0 0.0 0.0 lz,
