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GROMACS 2020-beta2
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gmxapi Python package
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Developer Guide
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Implementation overview
Extending
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gmxapi 0.1 Design notes
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gmxapi data model
Basic data types, containers
Handles and Futures
Proxies and managed resources
Operations, factories, and data flow: declaration, definition, and initialization
Notes on data compatibility
Execution model
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GROMACS 2020-beta2
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gmxapi Python package
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