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nomad-lab
nomad-FAIR
Commits
56e06850
Commit
56e06850
authored
Feb 16, 2021
by
Alvin Noe Ladines
Browse files
Fix issue
#498
parent
77a9c959
Pipeline
#93603
failed with stages
in 22 minutes and 33 seconds
Changes
2
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1
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Subproject commit
ac605067c6344be723af713736416096fde62f20
Subproject commit
9c30e3928966b3185325d7a5a14fc06f1119dded
nomad/normalizing/encyclopedia/material.py
View file @
56e06850
...
...
@@ -389,7 +389,11 @@ class MaterialBulkNormalizer(MaterialNormalizer):
std_atoms
=
symmetry_analyzer
.
get_conventional_system
()
prim_atoms
=
symmetry_analyzer
.
get_primitive_system
()
repr_atoms
=
sec_system
.
m_cache
[
"representative_atoms"
]
# Temporary value stored by SystemNormalizer
wyckoff_sets
=
symmetry_analyzer
.
get_wyckoff_sets_conventional
(
return_parameters
=
True
)
try
:
wyckoff_sets
=
symmetry_analyzer
.
get_wyckoff_sets_conventional
(
return_parameters
=
True
)
except
Exception
:
self
.
logger
.
error
(
'Error resolving Wyckoff sets.'
)
wyckoff_sets
=
[]
names
,
counts
=
atomutils
.
get_hill_decomposition
(
prim_atoms
.
get_chemical_symbols
(),
reduced
=
False
)
greatest_common_divisor
=
reduce
(
gcd
,
counts
)
context
.
greatest_common_divisor
=
greatest_common_divisor
...
...
@@ -509,7 +513,12 @@ class Material2DNormalizer(MaterialNormalizer):
sec_enc
=
self
.
entry_archive
.
section_metadata
.
encyclopedia
material
=
sec_enc
.
material
repr_atoms
=
context
.
representative_system
.
m_cache
[
"representative_atoms"
]
# Temporary value stored by SystemNormalizer
symmetry_analyzer
=
self
.
get_symmetry_analyzer
(
repr_atoms
)
try
:
symmetry_analyzer
=
self
.
get_symmetry_analyzer
(
repr_atoms
)
except
Exception
:
self
.
logger
.
error
(
'Error setting up symmetry analyzer.'
)
return
spg_number
=
symmetry_analyzer
.
get_space_group_number
()
wyckoff_sets
=
symmetry_analyzer
.
get_wyckoff_sets_conventional
(
return_parameters
=
False
)
std_atoms
=
symmetry_analyzer
.
get_conventional_system
()
...
...
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