Transform external interface to a modular and extensible design - #579
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Krzmbrzl merged 145 commits intoSep 3, 2026
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All expected NEVPT2 codes have been numerically verified to yield the correct result.
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All processing is now performed in terms of individual processing steps and the flow across those is completely defined in the JSON driver. This replaces the C++ code that drove the processing and only took options from the JSON file.
This changes makes it much simpler to extend the external interface to add new types of processing steps or to adapt existing ones as the required changes will be quite localized to the associated step implementations.