Commit e56a01f5 authored by Remi Perenon's avatar Remi Perenon

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
...@@ -127,10 +127,6 @@ class DynamicCoherentStructureFactor(IJob): ...@@ -127,10 +127,6 @@ class DynamicCoherentStructureFactor(IJob):
traj = self.configuration['trajectory']['instance'] traj = self.configuration['trajectory']['instance']
qVectors = self.configuration["q_vectors"]["value"][shell]["q_vectors"] qVectors = self.configuration["q_vectors"]["value"][shell]["q_vectors"]
qVectors = traj.universe._boxToRealPointArray(qVectors.T)
qVectors = qVectors.T
rho = {} rho = {}
for element in self.configuration['atom_selection']['unique_names']: for element in self.configuration['atom_selection']['unique_names']:
...@@ -140,8 +136,6 @@ class DynamicCoherentStructureFactor(IJob): ...@@ -140,8 +136,6 @@ class DynamicCoherentStructureFactor(IJob):
for i, frame in enumerate(self.configuration['frames']['value']): for i, frame in enumerate(self.configuration['frames']['value']):
conf = traj.configuration[frame] conf = traj.configuration[frame]
conf.convertToBoxCoordinates()
for element,idxs in self._indexesPerElement.items(): for element,idxs in self._indexesPerElement.items():
selectedCoordinates = numpy.take(conf.array, idxs, axis=0) selectedCoordinates = numpy.take(conf.array, idxs, axis=0)
......
...@@ -50,10 +50,6 @@ class OutputData(collections.OrderedDict): ...@@ -50,10 +50,6 @@ class OutputData(collections.OrderedDict):
for fmt in formats: for fmt in formats:
REGISTRY["format"][fmt].write(basename, self, header) REGISTRY["format"][fmt].write(basename, self, header)
def __setitem__(self, item, value):
# Explicitely discard any changes on output data
pass
class IOutputVariable(numpy.ndarray): class IOutputVariable(numpy.ndarray):
''' '''
......
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