import argparse
import feasst as fst

print(fst.version())
parser = argparse.ArgumentParser()
parser.add_argument("--task",
                    type=int,
                    help="SLURM job array index",
                    default=0)
parser.add_argument("--num_procs",
                    type=int,
                    help="number of processors",
                    default=12)
parser.add_argument("--num_hours",
                    type=float,
                    help="number of hours before restart",
                    default=1.)
parser.add_argument("--dccb_begin",
                    type=int,
                    help="begin DCCB at this many particles",
                    default=300)
parser.add_argument("--max_particles",
                    type=int,
                    help="maximum number of particles",
                    default=370)
parser.add_argument("--temperature",
                    type=float,
                    help="temperature",
                    default=1.5)
parser.add_argument("--mu",
                    type=float,
Beispiel #2
0
import unittest
import feasst
import pyfeasst

print(feasst.version())


class TestCorePosition(unittest.TestCase):
    def test(self):
        pos = feasst.Position()
        pos.set_to_origin_3D()
        assert (pos.coord(0) == 0)


if __name__ == "__main__":
    unittest.main()