Add OutputInitial DynamicsOutput #337
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Alexsp32
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* Add OutputInitial DynamicsOutput
reinimaurer1
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…332) * Add Simulation-aware VelocityBoltzmann with support for frozen atoms. * Forgot to add new file * Basic docs * Forgot second arg in mobileatoms call * Add OutputInitial DynamicsOutput (#337) * Add OutputInitial DynamicsOutput * Fix allocation-based unit tests (#336) * Stopgap fix for failing unit tests based on memory allocation * Add allocation test debug messages * Fixed version logic to be defined for all Julia versions * Analysis functions for diatomic molecules. (#329) - Added new DynamicsOutput: OutputDesorptionTrajectory #317 - Added new DynamicsOutput: OutputDesorptionAngle #317 - Created an `Analysis` submodule for common analysis functions - Add `Structure` submodule for common utility functions for atomic structure. * Add rudimentary tests for NQCDynamics.Structure * Improved method definitions, possible efficiency gain by using views * Add unit tests for diatomic analysis functions for desorption * Add "Analysis" group to unit testing * Added explanation for Structure module scope * Add unit tests and fix a mistake * Wrong path for test asset * Add DynamicalDistribution constructor from Simulation, add test for correct atom freezing. --------- Co-authored-by: Reinhard Maurer <[email protected]>
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It's like
OutputFinal, but for the start of a trajectory. #innovation