Rewrite non-bonded interactions as script interface objects #4555
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Sep 20, 2022
Fixes #4555 and fixes #4569 Description of changes: - rewrite non-bonded interactions as script interface objects - convert Cython file `interaction.pyx` to Python file `interaction.py` - 1600 lines of Cython code were removed - bugfix: the `set_params()` method now raises an error if required arguments are not provided - scripts may silently break when a potential is set and later updated in a way that is affected by the bug described in #4569 - new feature: possibility to deactivate/reset non-bonded interactions - reduce code duplication in the script interface of bonded interactions
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This is a self-contained task for #4542.
The python interface currently relies on MpiCallbacks to broadcast interaction structs to all MPI ranks. This communication can be taken care of by the
ScriptInterfaceframework.Use the
jngrad/nonbonded_refactorbranch as the starting point. The first commit lays out the new interface, and can be ignored. The next two commits show how to use the new interface with LJ and WCA. Simply apply that formula to all remaining interactions. Some interactions might require extra care, for example DPD requires two structs and interacts with thermostats. Be sure to use the maxset myconfig file and to run the testsuite frequently to catch regressions.Once this is done and the python testsuite shows no regression, it will be possible to delete the old interface in the core. To that end, delete the code marked with
// TODOin ca9f833, then build again and delete all lines that trigger any compiler warning.The text was updated successfully, but these errors were encountered: