Introduces the reporting subpackage
#89
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craabreu
changed the title
reporting subpackage
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Description
This PR includes a
reportingsubpackage with three exposed classes:StateDataReporter: an extension of OpenMM's StateDataReporter that allows inclusion of custom writersCVWriter: reports values and effective masses of a provided sequence of collective variablesMetaCVWriter: reports values and effective masses of inner variables of aMetaCollectiveVariable, as well as named parameter values and derivatives of the meta-CV with respect to named parameters.