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maskedarray fixes; bugfix in minus ensemble #803

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Merged
dwhswenson merged 8 commits into from
Nov 5, 2018
Merged

maskedarray fixes; bugfix in minus ensemble #803

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c784c47
Fixes for py3+netcdf+box_vectors
dwhswenson Oct 27, 2018
d3cc42b
Cleanup to fix problems with tests
dwhswenson Oct 27, 2018
c4677dd
fix minus interface allowing other states
dwhswenson Oct 28, 2018
9c0ad5e
Possibly better fix for minus interfaces
dwhswenson Oct 28, 2018
939f9d3
Change default str rep for wrapped ensembles
dwhswenson Oct 28, 2018
e1c578a
MinusInterfaceEnsemble.to_dict & roundtrip test
dwhswenson Oct 30, 2018
e725743
try saving forbidden, too
dwhswenson Oct 30, 2018
7f17997
update AD MSTIS examples
dwhswenson Nov 1, 2018
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Cleanup to fix problems with tests
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@dwhswenson
dwhswenson committed Oct 27, 2018
commit d3cc42bff65fdb7735333670a1ce6ebbe3857454
6 changes: 5 additions & 1 deletion openpathsampling/engines/features/shared.py
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Expand Up @@ -21,7 +21,11 @@ def unmask_quantity(quantity):
simtk.unit.Quantity
wraps a regular numpy array, not a masked array
"""
q_unit = quantity.unit
try:
q_unit = quantity.unit
except AttributeError:
# no units
return quantity
return np.array(quantity.value_in_unit(q_unit)) * q_unit

# =============================================================================
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2 changes: 1 addition & 1 deletion openpathsampling/netcdfplus/netcdfplus.py
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Expand Up @@ -350,7 +350,7 @@ def __init__(self, filename, mode=None, fallback=None):
self._restore()

self.set_auto_mask(False)
self.set_always_mask(False)
# self.set_always_mask(False) ## didn't fix; errors older versions



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