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revert validation to old emmet-updates style
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shyamd committed Jun 29, 2021
1 parent cbae97d commit ada37d3
Showing 1 changed file with 11 additions and 19 deletions.
30 changes: 11 additions & 19 deletions emmet-core/emmet/core/vasp/validation.py
Original file line number Diff line number Diff line change
Expand Up @@ -137,34 +137,26 @@ def from_task_doc(
if data["encut_ratio"] < 1:
reasons.append(DeprecationMessage.ENCUT)

# Assemble actual input LDAU params into dictionary to account for possibility
# of differing order of elements.
structure_set_symbol_set = _get_unsorted_symbol_set(structure)
inputs_ldau_fields = [structure_set_symbol_set] + [
inputs.get("incar", {}).get(k, []) for k in LDAU_fields
]
input_ldau_params = {d[0]: d[1:] for d in zip(*inputs_ldau_fields)}

# NOTE: Reverting to old method of just using input.hubbards which is wrong in many instances
input_hubbards = task_doc.input.hubbards
print(input_hubbards)
# Checking U-values
if valid_input_set.incar.get("LDAU") or len(input_ldau_params) > 0:
# Assemble required input_set LDAU params into dictionary
input_set_symbol_set = _get_unsorted_symbol_set(
valid_input_set.poscar.structure
input_set_hubbards = dict(
zip(
valid_input_set.poscar.site_symbols,
valid_input_set.incar.get("LDAUU", []),
)
)
input_set_ldau_fields = [input_set_symbol_set] + [
valid_input_set.incar.get(k) for k in LDAU_fields
]
input_set_ldau_params = {
d[0]: d[1:] for d in zip(*input_set_ldau_fields)
}

all_elements = list(
set(input_set_ldau_params.keys()) | set(input_ldau_params.keys())
set(input_set_hubbards.keys()) | set(input_hubbards.keys())
)
diff_ldau_params = {
el: (input_set_ldau_params.get(el, 0), input_ldau_params.get(el, 0))
el: (input_set_hubbards.get(el, 0), input_hubbards.get(el, 0))
for el in all_elements
if input_set_ldau_params.get(el) != input_ldau_params.get(el)
if input_set_hubbards.get(el) != input_hubbards.get(el)
}

if len(diff_ldau_params) > 0:
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