def cmd(ana, mc, md, opt):
"""CLI for libdalton"""
input_file_name = fileio.validate_input()
# default type of options is string
# they not exclusive though
if ana:
analysis = analyze.Analysis(input_file_name)
analysis.run()
elif mc:
simulation = simulate.MonteCarlo(input_file_name)
simulation.run()
elif md:
simulation = simulate.MolecularDynamics(input_file_name)
simulation.run()
elif opt:
optimization = optimize.Optimization(input_file_name)
optimization.optimize()
# -*- coding: utf-8 -*-
from libdalton import fileio
from libdalton import optimize
def run(input_file):
optimization = optimize.Optimization(input_file)
optimization.optimize()
if __name__ == '__main__':
input_file_name = fileio.validate_input(__file__)
run(input_file_name)