This PR updates the handling of multi-component systems, these are now split and remade to ensure each component is in continuous ordering which avoids qcelemtantal validation failures which only appear during the calculation. To ensure the attributes are then consistent with the molecule they are regenerated and no longer needed when adding a molecule to a dataset. Attributes can still be passed but this is only advised when creating datasets from results to ensure they are consistent.
codecov[bot]
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2 years ago
Description
This PR updates the handling of multi-component systems, these are now split and remade to ensure each component is in continuous ordering which avoids qcelemtantal validation failures which only appear during the calculation. To ensure the attributes are then consistent with the molecule they are regenerated and no longer needed when adding a molecule to a dataset. Attributes can still be passed but this is only advised when creating datasets from results to ensure they are consistent.
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