A builder for classical md workflows #1010
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…mport to __init__.py to keep imports the same.
…raj_blob HexBytes.
…date label_charges logic.
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@tschaume This is ready to merge! Note that I manually bumped transport analysis to version 0.1.2. |
…kDoc.molecule_specs -> MDTaskDoc.interchange_meta
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Type errors are coming from the electronic structure code, I think all tests are passing otherwise. |
This was referenced Sep 5, 2024
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This PR implements
ElectrolyteBuilderandSolventBenchmarkBuilderclasses for analysis of trajectories generated by atomate2.openmm.The core Builder classes are supported by a variety of utility functions that interact with
MDAnalysis,SolvationAnalysis, andTransportAnalysis. In addition to the usualget_items,process_items,update_targetsworkflow, users can also manually create anMDAnalysis.Universedirectly from the taskdoc withElectrolyteBuilder.instantiate_universe. This makes manual analysis of a small number of systems much easier.Everything is reasonably well tested and once CI passes this will be ready for review.