diff --git a/examples/workchains/example_base_md_reftraj_restart.py b/examples/workchains/example_base_md_reftraj_restart.py index c74e446..91b38c4 100644 --- a/examples/workchains/example_base_md_reftraj_restart.py +++ b/examples/workchains/example_base_md_reftraj_restart.py @@ -7,7 +7,6 @@ """An example testing the restart calculation handler for geo_opt run in CP2K.""" import os -import random import sys import ase.io @@ -44,14 +43,9 @@ def example_base(cp2k_code): # Trajectory. steps = 20 - positions = np.array( - [[[2, 2, 2.73 + 0.05 * random.random()], [2, 2, 2]] for i in range(steps)] - ) + positions = np.array([[[2, 2, 2.73 + 0.01 * i], [2, 2, 2]] for i in range(steps)]) cells = np.array( - [ - [[4, 0, 0], [0, 4, 0], [0, 0, 4.75 + 0.05 * random.random()]] - for i in range(steps) - ] + [[[4, 0, 0], [0, 4, 0], [0, 0, 4.75 + 0.01 * i]] for i in range(steps)] ) symbols = ["H", "H"] trajectory = TrajectoryData()