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Ensure kind name uniqueness for pymatgen structures with partial occupancies #1357

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sphuber
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@sphuber sphuber commented Mar 29, 2018

Fixes #1356

The kind name used to be passed directly to append_atom when there was no
spin species, but this would give the same name to all sites with the
same symbol but potentially different occupancies, causing append_atom
to rightfully throw a ValueError

…pancies

The kind name used to be passed directly to append_atom when there was no
spin species, but this would give the same name to all sites with the
same symbol but potentially different occupancies, causing append_atom
to rightfully throw a ValueError
@sphuber sphuber requested a review from nmounet March 29, 2018 18:00
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even more beautiful

@nmounet nmounet merged commit 7b3113c into aiidateam:develop Mar 29, 2018
@sphuber sphuber deleted the fix_1356_pymatgen_structure_partial_occupancies branch March 29, 2018 18:29
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2 participants