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Fix problems in to_mdtraj and notebook tests #776

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Merged
dwhswenson merged 10 commits into from
May 30, 2018
Merged

Fix problems in to_mdtraj and notebook tests #776

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cf8eb99
Use np.asarray on box_vectors
dwhswenson May 28, 2018
7c1cbd5
try set_auto_mask
dwhswenson May 28, 2018
cef823b
move set_auto_mask
dwhswenson May 28, 2018
b3352c0
Update toy_mstis_3_analysis notebook for pandas
dwhswenson May 29, 2018
e78b114
Update test_cv, test_netcdfplus notebooks
dwhswenson May 29, 2018
e69b281
CI numpy is 1.12; no floatmode option yet!
dwhswenson May 29, 2018
8c7b1ff
Update numpy in travis build
dwhswenson May 30, 2018
40ca372
update --no-pin on numpy
dwhswenson May 30, 2018
6ecbc66
use str.format to force identical formatting
dwhswenson May 30, 2018
f4feb9a
remove unneeded change to Traj.to_mdtraj
dwhswenson May 30, 2018
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remove unneeded change to Traj.to_mdtraj
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@dwhswenson
dwhswenson committed May 30, 2018
commit f4feb9a3347846baaa06b0c75770a63c8298f1ff
2 changes: 1 addition & 1 deletion openpathsampling/engines/trajectory.py
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Expand Up @@ -564,7 +564,7 @@ def to_mdtraj(self, topology=None):
box_vectors = self.box_vectors
# box_vectors is a list with an entry for each frame of the traj
# if they're all None, we return None, not [None, None, ..., None]
if not np.any(np.asarray(box_vectors)):
if not np.any(box_vectors):
box_vectors = None

traj.unitcell_vectors = box_vectors
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