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Simplify
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pabloferz authored Mar 20, 2024
1 parent e73cbd4 commit 3172024
Showing 1 changed file with 1 addition and 4 deletions.
5 changes: 1 addition & 4 deletions pysages/backends/ase.py
Original file line number Diff line number Diff line change
Expand Up @@ -108,10 +108,7 @@ def take_snapshot(simulation, forces=None):
masses = np.asarray(atoms.get_masses()).reshape(-1, 1)
vel_mass = (momenta, masses)

a = atoms.cell[0]
b = atoms.cell[1]
c = atoms.cell[2]
H = ((a[0], a[1], a[2]), (b[0], b[1], b[2]), (c[0], c[1], c[2]))
H = (*atoms.cell,)
origin = (0.0, 0.0, 0.0)
dt = simulation.dt

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