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added electrode builder
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jmmshn committed Feb 3, 2021
1 parent b9c52fd commit 4b98a19
Showing 1 changed file with 3 additions and 2 deletions.
5 changes: 3 additions & 2 deletions emmet-builders/emmet/builders/materials/electrodes.py
Expand Up @@ -24,7 +24,7 @@ def s_hash(el):
return el.data["comp_delith"]


MatDoc = namedtuple("MatDoc", ["task_id", "structure", "formula_pretty", "framework"])
# MatDoc = namedtuple("MatDoc", ["task_id", "structure", "formula_pretty", "framework"])

REDOX_ELEMENTS = [
"Ti",
Expand All @@ -46,7 +46,7 @@ def s_hash(el):
"Hf",
]

WORKING_IONS = ["Li", "Be", "Na", "Mg", "K", "Ca", "Rb", "Sr", "Cs", "Ba"]
# WORKING_IONS = ["Li", "Be", "Na", "Mg", "K", "Ca", "Rb", "Sr", "Cs", "Ba"]

MAT_PROPS = [
"structure",
Expand Down Expand Up @@ -225,6 +225,7 @@ def get_items(self):
f"Nuking all {len(target_mat_ids)} documents in chemsys {chemsys} in the target database."
)
self._remove_targets(target_mat_ids)
else:
continue

yield {"chemsys": chemsys, "materials": all_mats_in_chemsys}
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