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lines changed Original file line number Diff line number Diff line change @@ -826,12 +826,13 @@ class MaterialsProject2020Compatibility(Compatibility):
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Materials Project input set parameters (see pymatgen.io.vasp.sets.MPRelaxSet). Using
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this compatibility scheme on calculations with different parameters is not valid.
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- Note: While the correction scheme is largely composition-based, corrections applied to
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- ComputedEntry and ComputedStructureEntry differ in rare cases. This is because if
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- entry.data['oxidation_states'] is not set explicitly, the atomic distance information
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- in the structure will be used to classify O and S anions as superoxide/peroxide/oxide
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- and sulfide/polysulfide, resp. If you want the most accurate corrections possible,
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- always pass ComputedStructureEntries (unless you have pre-defined oxidation states).
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+ Note: While the correction scheme is largely composition-based, the energy corrections
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+ applied to ComputedEntry and ComputedStructureEntry can differ for O and S-containing
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+ structures if entry.data['oxidation_states'] is not populated or explicitly set. This
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+ occurs because pymatgen will use atomic distances to classify O and S anions as
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+ superoxide/peroxide/oxide and sulfide/polysulfide, resp. when oxidation states are not
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+ provided. If you want the most accurate corrections possible, supply pre-defined
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+ oxidation states to entry.data or pass ComputedStructureEntry.
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"""
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def __init__ (
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