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Parsing gradients with regex #3

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adabbott opened this issue Apr 12, 2018 · 1 comment

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adabbott commented Apr 12, 2018

Will give incomplete data if user supplied regex does not correctly grab all atoms.

Needs a safeguard by checking that the gradient has the same number of rows as the number of atoms or something.

Collaborator Author

adabbott commented Apr 12, 2018

Also, if dummy atoms are in use, codes will likely not print these in the gradient, so checking for the number of atoms might be problematic.

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