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Reading Eam/alloy file with one extra value #26

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griessej opened this issue Nov 26, 2019 · 3 comments
Open

Reading Eam/alloy file with one extra value #26

griessej opened this issue Nov 26, 2019 · 3 comments
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@griessej
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@pastewka pastewka self-assigned this Nov 26, 2019
@pastewka
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@griessej Can you give a bit more explanation on what this was? I forgot.

@wgnoehring
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I have encountered this problem in the case of a CuZr and a NiCoCr potential. The header says that the functions are tabulated at N points, but in fact there are N+1 points. The additional value might be a zero at the end. The EAM reader fails due to this extra value. Interestingly, this is not a problem for Lammps. Maybe the Lammps reader ends the line when enough values are read. Anyway, failure is expected. Perhaps one could first check how many values are in the table and then raise an exception if there are too few / too many.

@pastewka
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Okay. That sounds like a bug. @griessej should still provide a more detailed explanation of what the original problem was. Can you do this please?

@wgnoehring wgnoehring mentioned this issue Jun 11, 2020
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@pastewka @wgnoehring @griessej