Internalized snapshots; random filenames for external snapshots#933
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dwhswenson merged 12 commits intoOct 14, 2020
Merged
Internalized snapshots; random filenames for external snapshots#933dwhswenson merged 12 commits into
dwhswenson merged 12 commits into
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* GroFileEngine is now storable * snapshot_from_gro is in the `engines.gromacs` namespace
This is needed in order to ensure that each snapshot table has a one-to-one mapping to an engine instance.
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Ready for review. Will leave this up for 48 hours (not merging before Sunday 4 October 2020). Although this involves some changes to the underlying functionality, it should still be backward compatible. |
sroet
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Oct 2, 2020
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The code looks good to me
I had one possible code reduction comment, but feel free to ignore that one.
Co-authored-by: sroet <sanderroet@hotmail.com>
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This PR includes two significant improvements for external engines, and well as some minor improvements specifically for the Gromacs engine. Some of these commits were cherry-picked from other branches, including #929.
General improvements to external engines
internalizefeature ofExternalMDSnapshots. This is designed to make it easier to start simulations with using external engines -- this way, a user doesn't need to worry about matching the path to the initial trajectory on a when copying simulation setup to a remote host.{'filename_setter': RandomStringFilenames()}in their engine options. Random filenames solve two problems: (1) there's a tendancy for users to think that these TRR files contain the entire accepted trajectory (as opposed to the trial frames that were created), and then they try to analyze with Gromacs tools and get complete nonsense; (2) this will be essential for parallelization.Specific improvements for Gromacs
topol.tprandmdout.mdpas generated bygrommp, which were previously locked to defaults, can now be changed by the user. These files are automatically deleted at the end of a trajectory.GroFileEnginehas moved from being defined in a nested scope to being a private class of the module.snapshot_from_grocan be accessed asopenpathsampling.engines.gromacs.snapshot_from_gro