mdsim/main.nim

import particle
import parsexyz
import forces

import strformat
import os

# what's the input file name?
if paramCount() != 2:
    echo "Usage: ./main inputfile.xyz settingName"
    quit 1
if not fileExists("ffs.toml"):
    echo "Error: input.toml doesn't exist"
    quit 2
let xyzPath = paramStr(1)
let ffName = paramStr(2)
echo &"Using {xyzPath} as input, {ffName} as calculation settings"

simulate(ffName, xyzPath)