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fix bug of matrix multiply in create_disturbs_abacus_dev #815

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Jul 24, 2022
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2 changes: 1 addition & 1 deletion dpgen/data/tools/create_random_disturb.py
Original file line number Diff line number Diff line change
Expand Up @@ -213,7 +213,7 @@ def create_disturbs_abacus_dev(fin, nfile, dmax=1.0, etmax=0.1, ofmt="abacus", d
#pos_new = io_lammps.convert_positions(pos, cell, cell_new)
stru_d['cells'] = cell_new

convert_mat = np.linalg.inv(cell)*cell_new
convert_mat = np.linalg.inv(cell).dot(cell_new)
stru_d['coords'] = np.matmul(stru_d['coords'], convert_mat)


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