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nomad-lab
nomad-FAIR
Commits
c6b1c77d
Commit
c6b1c77d
authored
Jul 17, 2020
by
Lauri Himanen
Browse files
Changed the clustering threshold.
parent
6a121ebe
Pipeline
#78762
passed with stages
in 45 minutes and 17 seconds
Changes
2
Pipelines
1
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Inline
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nomad/config.py
View file @
c6b1c77d
...
...
@@ -229,7 +229,7 @@ normalize = NomadConfig(
max_2d_single_cell_size
=
7
,
# The distance tolerance between atoms for grouping them into the same
# cluster. Used in detecting system type.
cluster_threshold
=
3.1
,
cluster_threshold
=
2.5
,
# Defines the "bin size" for rounding cell angles for the material hash
angle_rounding
=
float
(
10.0
),
# unit: degree
# The threshold for a system to be considered "flat". Used e.g. when
...
...
nomad/normalizing/system.py
View file @
c6b1c77d
...
...
@@ -248,7 +248,7 @@ class SystemNormalizer(SystemBasedNormalizer):
system_type
=
config
.
services
.
unavailable_value
if
len
(
atoms
)
<=
config
.
normalize
.
system_classification_with_clusters_threshold
:
try
:
classifier
=
Classifier
(
cluster_threshold
=
config
.
normalize
.
cluster_threshold
)
classifier
=
Classifier
(
radii
=
"covalent"
,
cluster_threshold
=
config
.
normalize
.
cluster_threshold
)
cls
=
classifier
.
classify
(
atoms
)
except
Exception
as
e
:
self
.
logger
.
error
(
...
...
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