Fix docstring MDTopology to MDTrajTopology#1010
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@@ Coverage Diff @@
## master #1010 +/- ##
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- Coverage 81.19% 81.19% -0.01%
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Files 139 139
Lines 15130 15129 -1
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- Hits 12285 12284 -1
Misses 2845 2845
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dwhswenson
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Thanks for the cleanup. Looks good except one tiny request to undo one change.
General thought on this: I think that MDTrajTopology should be moved out of OpenMM and into engines.topology (with canonical import as paths.engines.MDTrajTopology). I also sometimes have to go hunting for it, and the point is that it isn't an OpenMM-specific tool. It's used (implicitly) in the Gromacs engine, and will be relevant for most other MD engines anyway. (Obviously such a change would come with continued support -- with deprecation -- at the current locations where it can be imported.)
Co-authored-by: David W.H. Swenson <dwhs@hyperblazer.net>
A student asked my help initializing the
OpenMMEngineand I could not find theopenpathsampling.engines.openmm.MDTopology. Looking atopenpathsampling/engines/openmm/topology.pythis is actually called:MDTrajTopologyThis PR all the docstrings that mention
MDTopology.it also fixes some of the trivial
pep8complaints in openmm/engine.py