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Scientific Software
MDANSE
Commits
e56a01f5
Commit
e56a01f5
authored
Aug 01, 2018
by
Remi Perenon
Browse files
Revert "Rolling back modifications that broke functional tests"
This reverts commit
68bcdf58
.
parent
16071ec2
Pipeline
#4310
failed with stages
in 11 minutes and 46 seconds
Changes
2
Pipelines
1
Hide whitespace changes
Inline
Side-by-side
MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py
View file @
e56a01f5
...
...
@@ -127,10 +127,6 @@ class DynamicCoherentStructureFactor(IJob):
traj
=
self
.
configuration
[
'trajectory'
][
'instance'
]
qVectors
=
self
.
configuration
[
"q_vectors"
][
"value"
][
shell
][
"q_vectors"
]
qVectors
=
traj
.
universe
.
_boxToRealPointArray
(
qVectors
.
T
)
qVectors
=
qVectors
.
T
rho
=
{}
for
element
in
self
.
configuration
[
'atom_selection'
][
'unique_names'
]:
...
...
@@ -140,8 +136,6 @@ class DynamicCoherentStructureFactor(IJob):
for
i
,
frame
in
enumerate
(
self
.
configuration
[
'frames'
][
'value'
]):
conf
=
traj
.
configuration
[
frame
]
conf
.
convertToBoxCoordinates
()
for
element
,
idxs
in
self
.
_indexesPerElement
.
items
():
selectedCoordinates
=
numpy
.
take
(
conf
.
array
,
idxs
,
axis
=
0
)
...
...
MDANSE/Framework/OutputVariables/IOutputVariable.py
View file @
e56a01f5
...
...
@@ -50,10 +50,6 @@ class OutputData(collections.OrderedDict):
for
fmt
in
formats
:
REGISTRY
[
"format"
][
fmt
].
write
(
basename
,
self
,
header
)
def
__setitem__
(
self
,
item
,
value
):
# Explicitely discard any changes on output data
pass
class
IOutputVariable
(
numpy
.
ndarray
):
'''
...
...
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