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small modification in the reftraj example to facilitate check of traj…
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…ectories
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cpignedoli committed Mar 8, 2024
1 parent bee9c2a commit 5638caf
Showing 1 changed file with 2 additions and 8 deletions.
10 changes: 2 additions & 8 deletions examples/workchains/example_base_md_reftraj_restart.py
Original file line number Diff line number Diff line change
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"""An example testing the restart calculation handler for geo_opt run in CP2K."""

import os
import random
import sys

import ase.io
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# 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()
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