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potcar_spec should return a pair of lists, not a dictionary #15

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bjmorgan opened this issue Dec 30, 2020 · 0 comments
Open

potcar_spec should return a pair of lists, not a dictionary #15

bjmorgan opened this issue Dec 30, 2020 · 0 comments
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The potcar_spec() function in summary.py currently returns a dictionary of {name, md5_hash}. This does not work as expected when the same species appears more than once in the POTCAR file. A better implementation would be to return a pair of lists of [names], [md5_hashes].
@bjmorgan bjmorgan self-assigned this Dec 30, 2020
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