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Internalized snapshots; random filenames for external snapshots #933

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Merged
dwhswenson merged 12 commits into from
Oct 14, 2020
Merged

Internalized snapshots; random filenames for external snapshots #933

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8ad72d2
Improvements to gmx engine tools
dwhswenson Jul 21, 2020
0761836
Modifications to external/gmx for parallelization
dwhswenson Jul 23, 2020
6f78c45
Add internalized snapshots (& some docstrings)
dwhswenson Aug 3, 2020
b66f5de
Add _InternalizedEngineProxy and tests
dwhswenson Aug 6, 2020
bd79890
Merge remote-tracking branch 'upstream/master' into gmx_updates
dwhswenson Sep 27, 2020
899029b
fix for py27
dwhswenson Sep 27, 2020
b2fdfad
missed one
dwhswenson Sep 27, 2020
55e2888
add some tests
dwhswenson Sep 29, 2020
e6c9943
more testing for gmx updates
dwhswenson Oct 1, 2020
f2a4e46
fix TestGroFileEngine for CI
dwhswenson Oct 1, 2020
29da5dc
add dict serialization cycle test for GroFileEng
dwhswenson Oct 1, 2020
0cb85b2
Update openpathsampling/engines/external_engine.py
dwhswenson Oct 14, 2020
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Update openpathsampling/engines/external_engine.py 
Co-authored-by: sroet <sanderroet@hotmail.com>
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@dwhswenson @sroet
dwhswenson and sroet authored Oct 14, 2020
commit 0cb85b20ac72120bf0cfb6cad924808f243e099c
11 changes: 2 additions & 9 deletions openpathsampling/engines/external_engine.py
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Original file line number Diff line number Diff line change
Expand Up @@ -116,16 +116,10 @@ def __init__(self, engine):
descriptor=descriptor)

def to_dict(self):
dct = super(_InternalizedEngineProxy, self).to_dict()
dct['engine'] = self.engine
# We only need the engine to load again
dct = {'engine': self.engine}
return dct

@classmethod
def from_dict(cls, dct):
# ignore everything except the engine here
dct = {'engine': dct['engine']}
return super(_InternalizedEngineProxy, cls).from_dict(dct)

@property
def name(self):
return self.engine.name + " (internalized)"
Expand Down Expand Up @@ -321,4 +315,3 @@ def engine_command(self):
"""Generates a string for the command to run the engine."""
raise NotImplementedError()