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 C. 
See main.c for a usage example.

Notes: 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.

Compile with:
	make all
To test the executable:

./test_wrapper-C <parameter file> <xyz file>

e.g. ./test_wrapper-C ../../../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, 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, and must not
provide any additional information beyond atom type and x-, y-, and z- coordinates on coorinate lines.
