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dc-3924
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Aug 22, 2025
dc-3924
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- Implemented a class within workflows to allow you to calculate the extrapolation value of basis sets
- Created an example in examples/FHIaims/basic_extrapolation of how it works
- Also implemented a test in tests/FHI-aims/projection_embedding/serial/extrapolate/test_extrapolate
…u are able to adjust the values for 'd' and 'α'.
Removed redundant variables - cleansed_objects - energy Cleaned the imports
…orrect initialisation of the class.
added the example
Fixed d and alpha parameters.
Added typehint.
- Tweaked the error handling to the correct type of error. ArgumentError -> ValueError (93)
- Refactored the extrapolate code.
Corrected the type of error. ArgumentError -> TypeError
- Removed the hardcoded test in fhiaims_extrapolate_test_generator.py
Typo.
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