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When condition “if coeff_atom_ener==1:” is established and one would like to ignore the energy_file, it seems to need to replace "coeff_atom_ener=1" with "coeff_ener=0".
njzjz
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amcadmus
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Shouldn't it be coeff_ener = 1?
at line 478 the system energy is computed by reducing the atomic energies. thus we have the system energy label.
amcadmus
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Update Data.py
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When condition “if coeff_atom_ener==1:” is established and one would like to ignore the energy_file, it seems to need to replace "coeff_atom_ener=1" with "coeff_ener=0".