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Add LAMMPS trajectory reader #327

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Merged
merged 4 commits into from
Jun 5, 2024
Merged

Add LAMMPS trajectory reader #327

merged 4 commits into from
Jun 5, 2024

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stefsmeets
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@stefsmeets stefsmeets commented Jun 5, 2024

This PR implements a lammps reader for #47

Usage:

from gemdat import Trajectory
traj = Trajectory.from_lammps(
    coords_file='lammps_coords.xyz',  # trajectory data
    data_file='lammps_data.txt',      # box file, contains lattice
    temperature=700,
    time_step=2,
)

The file loading is fairly quick (couple of seconds for 100k steps with 80 atoms). The trajectory is cached for repeated loads.

image

Todo

  • Implement tests with limited coords_file

@stefsmeets stefsmeets marked this pull request as ready for review June 5, 2024 14:54
@stefsmeets stefsmeets changed the title Implement lammps reader Add LAMMPS trajectory reader Jun 5, 2024
@stefsmeets stefsmeets merged commit 30d5f33 into main Jun 5, 2024
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@stefsmeets stefsmeets deleted the lammps branch June 5, 2024 14:58
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