Refactoring and cleanup, remove unnecessary code and reduce duplication#27
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…e central file to facilitate reuse in shooting PathMovers
Codecov Report❌ Patch coverage is Additional details and impacted files@@ Coverage Diff @@
## main #27 +/- ##
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+ Coverage 36.68% 42.79% +6.11%
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Files 43 41 -2
Lines 5237 4472 -765
Branches 815 687 -128
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- Hits 1921 1914 -7
+ Misses 3205 2454 -751
+ Partials 111 104 -7 ☔ View full report in Codecov by Harness. 🚀 New features to boost your workflow:
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…ring common methods like sp-generation
…ibuted), improve aimmd.distributed.pathmovers class inheritance
…ced PathSamplingSimStateInfo dataclass to make it easier to access info about the current step/simulation at every level of the step, also variable name harmonization
…ty collector saving
…emove unnecesary checks for old density collection
…f acceptance ratio more robust
…ble on module-level
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aimmd.distributed: renamedCommittorEngineSpectoMDEngineSpecand moved it to a more central file to facilitate reuse in shooting PathMoversaimmd.distributed: useMDEngineSpecas input for all shooting PathMovers, improve PathMover class hierarchyaimmd.distributedandaimmd.ops)aimmd.ops: The density collector is now attached to theaimmd.ops.hooks.DensityCollectionHookand uses the new density collector implementation fromaimmd.base.density_collectionaimmd.ops: removed unused legacy codeaimmd.keras: removed complete submodule (has not seen updates for a long time, theaimmd.pytorchsubmodule is better maintained and offers better functionality)aimmd.distributed: tqdm progress bars for transition path samplingaimmd.distributed: IntroducedPathSamplingSimStateInfodataclass to make it easier to access any information about the current state of the path sampling simulation at any level when performing a MC step.