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nomad-lab
nomad-FAIR
Commits
2b3c515d
Commit
2b3c515d
authored
May 04, 2020
by
Lauri Himanen
Browse files
Updated representative system test so that subsystem references are supported.
parent
7dbb9d0a
Pipeline
#74320
passed with stages
in 23 minutes and 25 seconds
Changes
1
Pipelines
1
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Inline
Side-by-side
tests/normalizing/test_system.py
View file @
2b3c515d
...
...
@@ -195,6 +195,15 @@ def test_representative_systems(single_point, molecular_dynamics, geometry_optim
scc
=
frames
[
-
1
]
repr_system
=
scc
.
single_configuration_calculation_to_system_ref
# If the selected system refers to a subsystem, choose it instead.
try
:
system_ref
=
repr_system
.
section_system_to_system_refs
[
0
]
ref_kind
=
system_ref
.
system_to_system_kind
if
ref_kind
==
"subsystem"
:
repr_system
=
system_ref
.
system_to_system_ref
except
Exception
:
pass
# Check that only the representative system has been labels with
# "is_representative"
for
system
in
backend
.
entry_archive
.
section_run
[
0
].
section_system
:
...
...
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