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Improvements to ChemicalRecord
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This PR improves the flexibility of the
ChemicalRecordstruct. To make it more seamlessly applicable to CAMD problems, in which the numbers of segments and bonds are non-integer,ChemicalRecordis changed to an enum that can either store the full connectivity information or only the number of segments and bonds.Further, the
chemical_recordfield is removed fromPureRecordandChemicalRecordobtained its ownidentifierfield. Note that model parameters and segment information can still be stored in the same JSON file as serde will simply ignore additional entries. With this change,ChemicalRecordcan be used between different crates as the single data structure required to specify molecules in group contribution methods (together with model-specific segment parameters).