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Permit electrodes with non-TM redox active species #484

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merged 1 commit into from Jul 27, 2022
Merged

Permit electrodes with non-TM redox active species #484

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29 changes: 16 additions & 13 deletions emmet-core/emmet/core/electrode.py
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Expand Up @@ -289,19 +289,22 @@ def from_entries(

# Check if more than one working ion per transition metal and warn
warnings = []
transition_metal_fraction = sum(
[
discharge_comp.get_atomic_fraction(element)
for element in discharge_comp
if element.is_transition_metal
]
)
if (
discharge_comp.get_atomic_fraction(working_ion_ele)
/ transition_metal_fraction
> 1.0
):
warnings.append("More than one working ion per transition metal")
if any([element.is_transition_metal for element in discharge_comp]):
transition_metal_fraction = sum(
[
discharge_comp.get_atomic_fraction(element)
for element in discharge_comp
if element.is_transition_metal
]
)
if (
discharge_comp.get_atomic_fraction(working_ion_ele)
/ transition_metal_fraction
> 1.0
):
warnings.append("More than one working ion per transition metal")
else:
warnings.append("Transition metal not found")

return cls(
battery_id=battery_id,
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